2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one

C16H17BrN4O — CID 166815828

IUPAC2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one
SMILESO=c1[nH]c(C2(c3cccc(Br)n3)CC2)nc2c1CNCCC2
InChIInChI=1S/C16H17BrN4O/c17-13-5-1-4-12(20-13)16(6-7-16)15-19-11-3-2-8-18-9-10(11)14(22)21-15/h1,4-5,18H,2-3,6-9H2,(H,19,21,22)
InChIKeyUEJRXSNPCXEJKU-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.04
Rot. Bonds2

About 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one

2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one (PubChem CID 166815828) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one
PubChem CID166815828
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one
SMILESO=c1[nH]c(C2(c3cccc(Br)n3)CC2)nc2c1CNCCC2
InChIInChI=1S/C16H17BrN4O/c17-13-5-1-4-12(20-13)16(6-7-16)15-19-11-3-2-8-18-9-10(11)14(22)21-15/h1,4-5,18H,2-3,6-9H2,(H,19,21,22)
InChIKeyUEJRXSNPCXEJKU-UHFFFAOYSA-N
XLogP2.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one
CID 166816032
2-[1-(4-phenylphenyl)cyclopropyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 166816033
2-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941469
2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride
CID 167523966
2-(1-ethoxycyclopentyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941032
2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696239
2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135905333
6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027527
2-(5-bromo-3-pyridinyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941073
4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one
CID 154639829
2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136847822
2-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941090

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one?
The IUPAC name of 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one (CID 166815828) is 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one is O=c1[nH]c(C2(c3cccc(Br)n3)CC2)nc2c1CNCCC2.
What is the InChIKey of 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one?
The InChIKey is UEJRXSNPCXEJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c17-13-5-1-4-12(20-13)16(6-7-16)15-19-11-3-2-8-18-9-10(11)14(22)21-15/h1,4-5,18H,2-3,6-9H2,(H,19,21,22).
What are the key properties of 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one?
2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one has a molecular weight of 361.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromo-2-pyridinyl)cyclopropyl]-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 166815828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).