4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C24H32ClN3 — CID 134789239

IUPAC4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C24H32ClN3/c1-17(2)24-26-22-13-15-28(16-18-6-4-3-5-7-18)14-12-21(22)23(27-24)19-8-10-20(25)11-9-19/h8-11,17-18H,3-7,12-16H2,1-2H3
InChIKeyNPBJDGABMIHURY-UHFFFAOYSA-N
MW397.99 g/mol
LogP5.90
Rot. Bonds4

About 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134789239) has the molecular formula C24H32ClN3 and a molecular weight of 397.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134789239
Molecular FormulaC24H32ClN3
Molecular Weight397.99 g/mol
Exact Mass397.23
IUPAC Name4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C24H32ClN3/c1-17(2)24-26-22-13-15-28(16-18-6-4-3-5-7-18)14-12-21(22)23(27-24)19-8-10-20(25)11-9-19/h8-11,17-18H,3-7,12-16H2,1-2H3
InChIKeyNPBJDGABMIHURY-UHFFFAOYSA-N
XLogP5.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134789239) is 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(CC1CCCCC1)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is NPBJDGABMIHURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3/c1-17(2)24-26-22-13-15-28(16-18-6-4-3-5-7-18)14-12-21(22)23(27-24)19-8-10-20(25)11-9-19/h8-11,17-18H,3-7,12-16H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 397.99 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134789239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).