N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C25H27ClF3N5 — CID 24784680

IUPACN-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(NCCc3ccc(Cl)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C25H27ClF3N5/c1-16(2)22-32-21-11-15-34(24-20(25(27,28)29)4-3-12-31-24)14-10-19(21)23(33-22)30-13-9-17-5-7-18(26)8-6-17/h3-8,12,16H,9-11,13-15H2,1-2H3,(H,30,32,33)
InChIKeyYMYQTLKJWHBSQK-UHFFFAOYSA-N
MW489.97 g/mol
LogP5.93
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24784680) has the molecular formula C25H27ClF3N5 and a molecular weight of 489.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24784680
Molecular FormulaC25H27ClF3N5
Molecular Weight489.97 g/mol
Exact Mass489.19
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(NCCc3ccc(Cl)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C25H27ClF3N5/c1-16(2)22-32-21-11-15-34(24-20(25(27,28)29)4-3-12-31-24)14-10-19(21)23(33-22)30-13-9-17-5-7-18(26)8-6-17/h3-8,12,16H,9-11,13-15H2,1-2H3,(H,30,32,33)
InChIKeyYMYQTLKJWHBSQK-UHFFFAOYSA-N
XLogP5.93
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.97
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24784680) is N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(NCCc3ccc(Cl)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is YMYQTLKJWHBSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5/c1-16(2)22-32-21-11-15-34(24-20(25(27,28)29)4-3-12-31-24)14-10-19(21)23(33-22)30-13-9-17-5-7-18(26)8-6-17/h3-8,12,16H,9-11,13-15H2,1-2H3,(H,30,32,33).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 489.97 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24784680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).