4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine

C76H79Cl3F2N24O2 — CID 157422878

About 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine

4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 157422878) has the molecular formula C76H79Cl3F2N24O2 and a molecular weight of 1504.99 g/mol. Its IUPAC name is 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine
• PubChem CID: 157422878
• Molecular Formula: C76H79Cl3F2N24O2
• Molecular Weight: 1504.99 g/mol
• Exact Mass: 1502.59
• IUPAC Name: 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine
• SMILES: CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(Cl)cc1.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(Cl)cc1Cl.Fc1ccc(C(Nc2cc(Nc3cc(C4CC4)[nH]n3)ncn2)C2CCOC2)cc1.Fc1ccc(C2(Nc3cc(Nc4cc(C5CC5)[nH]n4)ncn3)COC2)cc1
• InChI: InChI=1S/C21H23FN6O.C19H19FN6O.C18H18Cl2N6.C18H19ClN6/c22-16-5-3-14(4-6-16)21(15-7-8-29-11-15)26-19-10-18(23-12-24-19)25-20-9-17(27-28-20)13-1-2-13;20-14-5-3-13(4-6-14)19(9-27-10-19)24-17-8-16(21-11-22-17)23-18-7-15(25-26-18)12-1-2-12;1-10(13-5-4-12(19)6-14(13)20)23-16-8-17(22-9-21-16)24-18-7-15(25-26-18)11-2-3-11;1-11(12-4-6-14(19)7-5-12)22-16-9-17(21-10-20-16)23-18-8-15(24-25-18)13-2-3-13/h3-6,9-10,12-13,15,21H,1-2,7-8,11H2,(H3,23,24,25,26,27,28);3-8,11-12H,1-2,9-10H2,(H3,21,22,23,24,25,26);4-11H,2-3H2,1H3,(H3,21,22,23,24,25,26);4-11,13H,2-3H2,1H3,(H3,20,21,22,23,24,25)
• InChIKey: BPPQKCNTICYCEC-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 332.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1504.99
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine (CID 157422878) is 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine is CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(Cl)cc1.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(Cl)cc1Cl.Fc1ccc(C(Nc2cc(Nc3cc(C4CC4)[nH]n3)ncn2)C2CCOC2)cc1.Fc1ccc(C2(Nc3cc(Nc4cc(C5CC5)[nH]n4)ncn3)COC2)cc1.

What is the InChIKey of 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine?

The InChIKey is BPPQKCNTICYCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O.C19H19FN6O.C18H18Cl2N6.C18H19ClN6/c22-16-5-3-14(4-6-16)21(15-7-8-29-11-15)26-19-10-18(23-12-24-19)25-20-9-17(27-28-20)13-1-2-13;20-14-5-3-13(4-6-14)19(9-27-10-19)24-17-8-16(21-11-22-17)23-18-7-15(25-26-18)12-1-2-12;1-10(13-5-4-12(19)6-14(13)20)23-16-8-17(22-9-21-16)24-18-7-15(25-26-18)11-2-3-11;1-11(12-4-6-14(19)7-5-12)22-16-9-17(21-10-20-16)23-18-8-15(24-25-18)13-2-3-13/h3-6,9-10,12-13,15,21H,1-2,7-8,11H2,(H3,23,24,25,26,27,28);3-8,11-12H,1-2,9-10H2,(H3,21,22,23,24,25,26);4-11H,2-3H2,1H3,(H3,21,22,23,24,25,26);4-11,13H,2-3H2,1H3,(H3,20,21,22,23,24,25).

What are the key properties of 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine?

4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 1504.99 g/mol, XLogP of 17.39, 25 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-(4-chlorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(4-fluorophenyl)-(oxolan-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 157422878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).