7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C22H31N5O — CID 136665822

IUPAC7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1ccc(C)c(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)c1
InChIInChI=1S/C22H31N5O/c1-16-4-5-17(2)18(14-16)15-26-8-6-19-20(7-9-26)23-22(24-21(19)28)27-12-10-25(3)11-13-27/h4-5,14H,6-13,15H2,1-3H3,(H,23,24,28)
InChIKeyAKLIDBBZXSOCQR-UHFFFAOYSA-N
MW381.52 g/mol
LogP1.74
Rot. Bonds3

About 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665822) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665822
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1ccc(C)c(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)c1
InChIInChI=1S/C22H31N5O/c1-16-4-5-17(2)18(14-16)15-26-8-6-19-20(7-9-26)23-22(24-21(19)28)27-12-10-25(3)11-13-27/h4-5,14H,6-13,15H2,1-3H3,(H,23,24,28)
InChIKeyAKLIDBBZXSOCQR-UHFFFAOYSA-N
XLogP1.74
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665822) is 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1ccc(C)c(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)c1.
What is the InChIKey of 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is AKLIDBBZXSOCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16-4-5-17(2)18(14-16)15-26-8-6-19-20(7-9-26)23-22(24-21(19)28)27-12-10-25(3)11-13-27/h4-5,14H,6-13,15H2,1-3H3,(H,23,24,28).
What are the key properties of 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 381.52 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).