4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C16H19N3O2 — CID 3993026

IUPAC4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCOc1ccc(Cc2[nH]c(=O)nc3c2CCCCN3)cc1
InChIInChI=1S/C16H19N3O2/c1-21-12-7-5-11(6-8-12)10-14-13-4-2-3-9-17-15(13)19-16(20)18-14/h5-8H,2-4,9-10H2,1H3,(H2,17,18,19,20)
InChIKeyAUQDRHXBHCEALK-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.12
Rot. Bonds3

About 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3993026) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3993026
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCOc1ccc(Cc2[nH]c(=O)nc3c2CCCCN3)cc1
InChIInChI=1S/C16H19N3O2/c1-21-12-7-5-11(6-8-12)10-14-13-4-2-3-9-17-15(13)19-16(20)18-14/h5-8H,2-4,9-10H2,1H3,(H2,17,18,19,20)
InChIKeyAUQDRHXBHCEALK-UHFFFAOYSA-N
XLogP2.12
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one with MolForge

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Related Compounds

4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 4266444
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4263937
4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3873365
4-(2-ethoxyethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3447837
4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3301323
4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 5104721
4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3340685
2-[(4-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941376
1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3992390
4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4269053
4-[(4-methoxyphenyl)methyl]-7-methyl-1,10-phenanthroline
CID 91137148
4-chloro-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 61382080

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3993026) is 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is COc1ccc(Cc2[nH]c(=O)nc3c2CCCCN3)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is AUQDRHXBHCEALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-12-7-5-11(6-8-12)10-14-13-4-2-3-9-17-15(13)19-16(20)18-14/h5-8H,2-4,9-10H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 285.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3993026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).