2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C15H20N4O3 — CID 95132576

IUPAC2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CNC(=O)C1)CC2
InChIInChI=1S/C15H20N4O3/c1-9-17-12-4-6-19(5-3-11(12)15(22)18(9)2)14(21)10-7-13(20)16-8-10/h10H,3-8H2,1-2H3,(H,16,20)/t10-/m0/s1
InChIKeyMOESXMXNJZDCDR-JTQLQIEISA-N
MW304.35 g/mol
LogP-0.85
Rot. Bonds1

About 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 95132576) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID95132576
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CNC(=O)C1)CC2
InChIInChI=1S/C15H20N4O3/c1-9-17-12-4-6-19(5-3-11(12)15(22)18(9)2)14(21)10-7-13(20)16-8-10/h10H,3-8H2,1-2H3,(H,16,20)/t10-/m0/s1
InChIKeyMOESXMXNJZDCDR-JTQLQIEISA-N
XLogP-0.85
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide
CID 136086553
5-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136089133
2-(cyclopropylmethyl)-7-[(1-isopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136232514
2-(1-Butanoylpyrrolidin-3-yl)-6-cyclopentyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136797154
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methylpropyl)acetamide
CID 135896886
2,4-dimethyl-5-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1H-pyrimidin-6-one
CID 145879408
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylbutyl)acetamide
CID 135896967
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
CID 136100652
N,1,3,4-tetramethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-5-carboxamide
CID 130218100
(3S)-N,1,3,4-tetramethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-5-carboxamide
CID 130219191
(3R)-3-amino-N,1,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-5-carboxamide
CID 135159616
2,3-dimethyl-7-[(5-oxopyrrolidin-3-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50971029

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 95132576) is 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CNC(=O)C1)CC2.
What is the InChIKey of 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is MOESXMXNJZDCDR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N4O3/c1-9-17-12-4-6-19(5-3-11(12)15(22)18(9)2)14(21)10-7-13(20)16-8-10/h10H,3-8H2,1-2H3,(H,16,20)/t10-/m0/s1.
What are the key properties of 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 304.35 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-[(3S)-5-oxopyrrolidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 95132576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).