2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

C90H94Cl4F3N31 — CID 158599291

About 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 158599291) has the molecular formula C90H94Cl4F3N31 and a molecular weight of 1808.76 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 158599291
• Molecular Formula: C90H94Cl4F3N31
• Molecular Weight: 1808.76 g/mol
• Exact Mass: 1805.70
• IUPAC Name: 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)c1nc(Nc2nc(-c3ccccc3Cl)nc3c2CCCCC3)n[nH]1.CCc1nc(Nc2nc(-c3ccccc3Cl)nc3c2CCCCC3)n[nH]1.Cc1nc(Nc2nc(-c3ccccc3Cl)nc3c2CCCCC3)n[nH]1.Clc1ccccc1-c1nc2c(c(Nc3ncn[nH]3)n1)CCCCC2.FC(F)(F)c1ccccc1-c1nc2c(c(Nc3ncn[nH]3)n1)CCNC2
• InChI: InChI=1S/C20H23ClN6.C19H21ClN6.C18H19ClN6.C17H17ClN6.C16H14F3N7/c1-12(2)17-24-20(27-26-17)25-19-14-9-4-3-5-11-16(14)22-18(23-19)13-8-6-7-10-15(13)21;1-2-16-22-19(26-25-16)24-18-13-9-4-3-5-11-15(13)21-17(23-18)12-8-6-7-10-14(12)20;1-11-20-18(25-24-11)23-17-13-8-3-2-4-10-15(13)21-16(22-17)12-7-5-6-9-14(12)19;18-13-8-5-4-6-11(13)15-21-14-9-3-1-2-7-12(14)16(22-15)23-17-19-10-20-24-17;17-16(18,19)11-4-2-1-3-9(11)13-23-12-7-20-6-5-10(12)14(24-13)25-15-21-8-22-26-15/h6-8,10,12H,3-5,9,11H2,1-2H3,(H2,22,23,24,25,26,27);6-8,10H,2-5,9,11H2,1H3,(H2,21,22,23,24,25,26);5-7,9H,2-4,8,10H2,1H3,(H2,20,21,22,23,24,25);4-6,8,10H,1-3,7,9H2,(H2,19,20,21,22,23,24);1-4,8,20H,5-7H2,(H2,21,22,23,24,25,26)
• InChIKey: HVKVWIWCCDZMTQ-UHFFFAOYSA-N
• XLogP: 20.37
• TPSA: 408.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.76
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 158599291) is 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is CC(C)c1nc(Nc2nc(-c3ccccc3Cl)nc3c2CCCCC3)n[nH]1.CCc1nc(Nc2nc(-c3ccccc3Cl)nc3c2CCCCC3)n[nH]1.Cc1nc(Nc2nc(-c3ccccc3Cl)nc3c2CCCCC3)n[nH]1.Clc1ccccc1-c1nc2c(c(Nc3ncn[nH]3)n1)CCCCC2.FC(F)(F)c1ccccc1-c1nc2c(c(Nc3ncn[nH]3)n1)CCNC2.

What is the InChIKey of 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is HVKVWIWCCDZMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6.C19H21ClN6.C18H19ClN6.C17H17ClN6.C16H14F3N7/c1-12(2)17-24-20(27-26-17)25-19-14-9-4-3-5-11-16(14)22-18(23-19)13-8-6-7-10-15(13)21;1-2-16-22-19(26-25-16)24-18-13-9-4-3-5-11-15(13)21-17(23-18)12-8-6-7-10-14(12)20;1-11-20-18(25-24-11)23-17-13-8-3-2-4-10-15(13)21-16(22-17)12-7-5-6-9-14(12)19;18-13-8-5-4-6-11(13)15-21-14-9-3-1-2-7-12(14)16(22-15)23-17-19-10-20-24-17;17-16(18,19)11-4-2-1-3-9(11)13-23-12-7-20-6-5-10(12)14(24-13)25-15-21-8-22-26-15/h6-8,10,12H,3-5,9,11H2,1-2H3,(H2,22,23,24,25,26,27);6-8,10H,2-5,9,11H2,1H3,(H2,21,22,23,24,25,26);5-7,9H,2-4,8,10H2,1H3,(H2,20,21,22,23,24,25);4-6,8,10H,1-3,7,9H2,(H2,19,20,21,22,23,24);1-4,8,20H,5-7H2,(H2,21,22,23,24,25,26).

What are the key properties of 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 1808.76 g/mol, XLogP of 20.37, 17 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;2-(2-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine;N-(1H-1,2,4-triazol-5-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158599291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).