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

C19H26N4O — CID 136665772

IUPAC2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1C
InChIInChI=1S/C19H26N4O/c1-13-5-6-15(11-14(13)2)12-23-9-7-16-17(8-10-23)20-19(22(3)4)21-18(16)24/h5-6,11H,7-10,12H2,1-4H3,(H,20,21,24)
InChIKeyZAVIYFZFMXLXDH-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.05
Rot. Bonds3

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

2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665772) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665772
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1C
InChIInChI=1S/C19H26N4O/c1-13-5-6-15(11-14(13)2)12-23-9-7-16-17(8-10-23)20-19(22(3)4)21-18(16)24/h5-6,11H,7-10,12H2,1-4H3,(H,20,21,24)
InChIKeyZAVIYFZFMXLXDH-UHFFFAOYSA-N
XLogP2.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665772) is 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1C.
What is the InChIKey of 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is ZAVIYFZFMXLXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-13-5-6-15(11-14(13)2)12-23-9-7-16-17(8-10-23)20-19(22(3)4)21-18(16)24/h5-6,11H,7-10,12H2,1-4H3,(H,20,21,24).
What are the key properties of 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 326.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(3,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).