4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C22H22ClF3N6 — CID 58972716

IUPAC4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C)c1nc2c(c(Nc3ccc(Cl)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C22H22ClF3N6/c1-31(2)21-29-18-10-13-32(20-17(22(24,25)26)4-3-11-27-20)12-9-16(18)19(30-21)28-15-7-5-14(23)6-8-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,29,30)
InChIKeyKVKQYMNHALMEQK-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.96
Rot. Bonds4

About 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 58972716) has the molecular formula C22H22ClF3N6 and a molecular weight of 462.91 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID58972716
Molecular FormulaC22H22ClF3N6
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C)c1nc2c(c(Nc3ccc(Cl)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C22H22ClF3N6/c1-31(2)21-29-18-10-13-32(20-17(22(24,25)26)4-3-11-27-20)12-9-16(18)19(30-21)28-15-7-5-14(23)6-8-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,29,30)
InChIKeyKVKQYMNHALMEQK-UHFFFAOYSA-N
XLogP4.96
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 58972716) is 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CN(C)c1nc2c(c(Nc3ccc(Cl)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is KVKQYMNHALMEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6/c1-31(2)21-29-18-10-13-32(20-17(22(24,25)26)4-3-11-27-20)12-9-16(18)19(30-21)28-15-7-5-14(23)6-8-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,29,30).
What are the key properties of 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 462.91 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 58972716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).