2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

C14H15BrN4O — CID 136965856

IUPAC2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(Nc2cccc(Br)c2)nc2c1CCNCC2
InChIInChI=1S/C14H15BrN4O/c15-9-2-1-3-10(8-9)17-14-18-12-5-7-16-6-4-11(12)13(20)19-14/h1-3,8,16H,4-7H2,(H2,17,18,19,20)
InChIKeySTNAVGLMHUBFOV-UHFFFAOYSA-N
MW335.21 g/mol
LogP1.96
Rot. Bonds2

About 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (PubChem CID 136965856) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
PubChem CID136965856
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(Nc2cccc(Br)c2)nc2c1CCNCC2
InChIInChI=1S/C14H15BrN4O/c15-9-2-1-3-10(8-9)17-14-18-12-5-7-16-6-4-11(12)13(20)19-14/h1-3,8,16H,4-7H2,(H2,17,18,19,20)
InChIKeySTNAVGLMHUBFOV-UHFFFAOYSA-N
XLogP1.96
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (CID 136965856) is 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is O=c1[nH]c(Nc2cccc(Br)c2)nc2c1CCNCC2.
What is the InChIKey of 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is STNAVGLMHUBFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c15-9-2-1-3-10(8-9)17-14-18-12-5-7-16-6-4-11(12)13(20)19-14/h1-3,8,16H,4-7H2,(H2,17,18,19,20).
What are the key properties of 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 335.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136965856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).