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4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine

C24H25ClF6N6 — CID 172763562

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1ccnc(N2CCC3=C(CC2)C(N)(c2ccc(C(F)(F)F)c(Cl)c2)N=C(N(C)C)N3)c1C(F)(F)F
InChIInChI=1S/C24H25ClF6N6/c1-13-6-9-33-20(19(13)24(29,30)31)37-10-7-16-18(8-11-37)34-21(36(2)3)35-22(16,32)14-4-5-15(17(25)12-14)23(26,27)28/h4-6,9,12H,7-8,10-11,32H2,1-3H3,(H,34,35)
InChIKeyLZZXCXCUZVZCAR-UHFFFAOYSA-N
MW546.95 g/mol
LogP5.27
Rot. Bonds2

About 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine

4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 172763562) has the molecular formula C24H25ClF6N6 and a molecular weight of 546.95 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID172763562
Molecular FormulaC24H25ClF6N6
Molecular Weight546.95 g/mol
Exact Mass546.17
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1ccnc(N2CCC3=C(CC2)C(N)(c2ccc(C(F)(F)F)c(Cl)c2)N=C(N(C)C)N3)c1C(F)(F)F
InChIInChI=1S/C24H25ClF6N6/c1-13-6-9-33-20(19(13)24(29,30)31)37-10-7-16-18(8-11-37)34-21(36(2)3)35-22(16,32)14-4-5-15(17(25)12-14)23(26,27)28/h4-6,9,12H,7-8,10-11,32H2,1-3H3,(H,34,35)
InChIKeyLZZXCXCUZVZCAR-UHFFFAOYSA-N
XLogP5.27
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.95
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine (CID 172763562) is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine is Cc1ccnc(N2CCC3=C(CC2)C(N)(c2ccc(C(F)(F)F)c(Cl)c2)N=C(N(C)C)N3)c1C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is LZZXCXCUZVZCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF6N6/c1-13-6-9-33-20(19(13)24(29,30)31)37-10-7-16-18(8-11-37)34-21(36(2)3)35-22(16,32)14-4-5-15(17(25)12-14)23(26,27)28/h4-6,9,12H,7-8,10-11,32H2,1-3H3,(H,34,35).
What are the key properties of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine?
4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 546.95 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 172763562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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