7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C15H20N4O2 — CID 50964401

IUPAC7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)C1C=CCN1)CC2
InChIInChI=1S/C15H20N4O2/c1-10-17-12-6-9-19(15(21)13-4-3-7-16-13)8-5-11(12)14(20)18(10)2/h3-4,13,16H,5-9H2,1-2H3
InChIKeyNOSNJTAAQYNKSA-UHFFFAOYSA-N
MW288.35 g/mol
LogP-0.46
Rot. Bonds1

About 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50964401) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50964401
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)C1C=CCN1)CC2
InChIInChI=1S/C15H20N4O2/c1-10-17-12-6-9-19(15(21)13-4-3-7-16-13)8-5-11(12)14(20)18(10)2/h3-4,13,16H,5-9H2,1-2H3
InChIKeyNOSNJTAAQYNKSA-UHFFFAOYSA-N
XLogP-0.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136089133
(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 136585933
N-(2,7-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)butyramide
CID 16835720
N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide
CID 136145903
2-amino-N-[(2R)-1-(2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1-oxobutan-2-yl]-2-methylpropanamide
CID 59959661
7-[(5-hydroxypyrazin-2-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50963432
7-[(1-allylpyrrolidin-2-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50968445
2,3-dimethyl-7-[(2S)-1-prop-2-enylpyrrolidine-2-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95130923
2,3-dimethyl-7-[(2R)-1-prop-2-enylpyrrolidine-2-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95130924
2,4-dimethyl-5-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 135884340
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-prop-2-enylacetamide
CID 135896889
2,4-dimethyl-5-[1-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]ethyl]-1H-pyrimidin-6-one
CID 135968751

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50964401) is 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)C1C=CCN1)CC2.
What is the InChIKey of 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is NOSNJTAAQYNKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10-17-12-6-9-19(15(21)13-4-3-7-16-13)8-5-11(12)14(20)18(10)2/h3-4,13,16H,5-9H2,1-2H3.
What are the key properties of 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 288.35 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50964401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).