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

C19H26N4O2 — CID 136665465

IUPAC2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C19H26N4O2/c1-4-25-15-7-5-14(6-8-15)13-23-11-9-16-17(10-12-23)20-19(22(2)3)21-18(16)24/h5-8H,4,9-13H2,1-3H3,(H,20,21,24)
InChIKeySTODZLPGQZSIQG-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.84
Rot. Bonds5

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

2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665465) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665465
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C19H26N4O2/c1-4-25-15-7-5-14(6-8-15)13-23-11-9-16-17(10-12-23)20-19(22(2)3)21-18(16)24/h5-8H,4,9-13H2,1-3H3,(H,20,21,24)
InChIKeySTODZLPGQZSIQG-UHFFFAOYSA-N
XLogP1.84
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
4-Hydroxy-6-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carbonitrile
CID 135448857
11-Benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161723
Ign 2098
CID 135483992
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(2-methylpropyl)acetamide
CID 2998952
5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
CID 118713502
2-(benzylamino)-6-(4-methoxyphenyl)-4(3H)-pyrimidinone
CID 135414572
2-amino-4-[4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216668
2-amino-4-[4-(2,2-dimethylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136245103
4-[3-cyano-4-(2-methylpropoxy)phenyl]-2-(methylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245105
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
CID 137175147
4-Hydroxy-6-(4-methoxyphenyl)-2-morpholino-pyrimidine-5-carbonitrile
CID 135434911

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665465) is 2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1.
What is the InChIKey of 2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is STODZLPGQZSIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-25-15-7-5-14(6-8-15)13-23-11-9-16-17(10-12-23)20-19(22(2)3)21-18(16)24/h5-8H,4,9-13H2,1-3H3,(H,20,21,24).
What are the key properties of 2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 342.44 g/mol, XLogP of 1.84, 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-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).