2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride

C17H20ClN3O — CID 167523966

IUPAC2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(C2(c3ccccc3)CC2)nc2c1CCNCC2
InChIInChI=1S/C17H19N3O.ClH/c21-15-13-6-10-18-11-7-14(13)19-16(20-15)17(8-9-17)12-4-2-1-3-5-12;/h1-5,18H,6-11H2,(H,19,20,21);1H
InChIKeySLKPZIQELMVTGS-UHFFFAOYSA-N
MW317.82 g/mol
LogP1.96
Rot. Bonds2

About 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride

2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride (PubChem CID 167523966) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride.

Molecular Properties

Compound Name2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride
PubChem CID167523966
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(C2(c3ccccc3)CC2)nc2c1CCNCC2
InChIInChI=1S/C17H19N3O.ClH/c21-15-13-6-10-18-11-7-14(13)19-16(20-15)17(8-9-17)12-4-2-1-3-5-12;/h1-5,18H,6-11H2,(H,19,20,21);1H
InChIKeySLKPZIQELMVTGS-UHFFFAOYSA-N
XLogP1.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride?
The IUPAC name of 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride (CID 167523966) is 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride.
What is the SMILES notation for 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride?
The canonical SMILES for 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride is Cl.O=c1[nH]c(C2(c3ccccc3)CC2)nc2c1CCNCC2.
What is the InChIKey of 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride?
The InChIKey is SLKPZIQELMVTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.ClH/c21-15-13-6-10-18-11-7-14(13)19-16(20-15)17(8-9-17)12-4-2-1-3-5-12;/h1-5,18H,6-11H2,(H,19,20,21);1H.
What are the key properties of 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride?
2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride has a molecular weight of 317.82 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride is sourced from PubChem (CID 167523966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).