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

C20H23N5O — CID 136663596

IUPAC7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(Cc1cncn1Cc1ccccc1)CC2
InChIInChI=1S/C20H23N5O/c1-15-22-19-8-10-24(9-7-18(19)20(26)23-15)13-17-11-21-14-25(17)12-16-5-3-2-4-6-16/h2-6,11,14H,7-10,12-13H2,1H3,(H,22,23,26)
InChIKeyQXMDLAHJAXISQL-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.92
Rot. Bonds4

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

7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136663596) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136663596
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(Cc1cncn1Cc1ccccc1)CC2
InChIInChI=1S/C20H23N5O/c1-15-22-19-8-10-24(9-7-18(19)20(26)23-15)13-17-11-21-14-25(17)12-16-5-3-2-4-6-16/h2-6,11,14H,7-10,12-13H2,1H3,(H,22,23,26)
InChIKeyQXMDLAHJAXISQL-UHFFFAOYSA-N
XLogP1.92
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3-benzylimidazol-4-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943700
2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763211
1-benzyl-4-[(3-benzylimidazol-4-yl)methyl]piperazine
CID 154747305
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763941
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137286146
7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665557
6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912193
6-[(3,4-dichlorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674510
7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136633935
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861711
2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864862

Frequently Asked Questions

What is the IUPAC name of 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136663596) is 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(Cc1cncn1Cc1ccccc1)CC2.
What is the InChIKey of 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is QXMDLAHJAXISQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-15-22-19-8-10-24(9-7-18(19)20(26)23-15)13-17-11-21-14-25(17)12-16-5-3-2-4-6-16/h2-6,11,14H,7-10,12-13H2,1H3,(H,22,23,26).
What are the key properties of 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 349.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136663596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).