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

C20H28N4O2 — CID 136665463

IUPAC2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)Oc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C20H28N4O2/c1-14(2)26-16-7-5-15(6-8-16)13-24-11-9-17-18(10-12-24)21-20(23(3)4)22-19(17)25/h5-8,14H,9-13H2,1-4H3,(H,21,22,25)
InChIKeyIFKLITKNRSTMPC-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.22
Rot. Bonds5

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

2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665463) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665463
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)Oc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C20H28N4O2/c1-14(2)26-16-7-5-15(6-8-16)13-24-11-9-17-18(10-12-24)21-20(23(3)4)22-19(17)25/h5-8,14H,9-13H2,1-4H3,(H,21,22,25)
InChIKeyIFKLITKNRSTMPC-UHFFFAOYSA-N
XLogP2.22
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665463) is 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C)Oc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1.
What is the InChIKey of 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is IFKLITKNRSTMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14(2)26-16-7-5-15(6-8-16)13-24-11-9-17-18(10-12-24)21-20(23(3)4)22-19(17)25/h5-8,14H,9-13H2,1-4H3,(H,21,22,25).
What are the key properties of 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 356.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).