2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C17H21N3O — CID 136763211

IUPAC2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1cccc(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1
InChIInChI=1S/C17H21N3O/c1-12-4-3-5-14(10-12)11-20-8-6-15-16(7-9-20)18-13(2)19-17(15)21/h3-5,10H,6-9,11H2,1-2H3,(H,18,19,21)
InChIKeyRZASGOHQXDTGDU-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.99
Rot. Bonds2

About 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136763211) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136763211
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1cccc(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1
InChIInChI=1S/C17H21N3O/c1-12-4-3-5-14(10-12)11-20-8-6-15-16(7-9-20)18-13(2)19-17(15)21/h3-5,10H,6-9,11H2,1-2H3,(H,18,19,21)
InChIKeyRZASGOHQXDTGDU-UHFFFAOYSA-N
XLogP1.99
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763941
7-[(3-methylphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865833
2-methyl-7-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763937
6-[(3,4-dichlorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674510
7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136663596
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
6-[(2,5-dimethylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917207
7-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865381
6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816626
6-(2-hydroxypropyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135473884
2-(dimethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665774
2-methyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918226

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136763211) is 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1cccc(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1.
What is the InChIKey of 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is RZASGOHQXDTGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-4-3-5-14(10-12)11-20-8-6-15-16(7-9-20)18-13(2)19-17(15)21/h3-5,10H,6-9,11H2,1-2H3,(H,18,19,21).
What are the key properties of 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 283.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136763211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).