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

C18H26N4O2 — CID 50968445

IUPAC2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESC=CCN1CCCC1C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C18H26N4O2/c1-4-9-21-10-5-6-16(21)18(24)22-11-7-14-15(8-12-22)19-13(2)20(3)17(14)23/h4,16H,1,5-12H2,2-3H3
InChIKeyWSEOPEPOMUCFML-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.67
Rot. Bonds3

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

2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50968445) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50968445
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESC=CCN1CCCC1C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C18H26N4O2/c1-4-9-21-10-5-6-16(21)18(24)22-11-7-14-15(8-12-22)19-13(2)20(3)17(14)23/h4,16H,1,5-12H2,2-3H3
InChIKeyWSEOPEPOMUCFML-UHFFFAOYSA-N
XLogP0.67
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-7-[(2-oxopiperidin-1-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50967734
7-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50964401
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
N,N-dimethyl-1-(7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)pyrrolidine-2-carboxamide
CID 133822676
(2S)-2-[(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]pyrrolidine-1-carboxamide
CID 136998417
2,3-dimethyl-6-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 177669479

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50968445) is 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is C=CCN1CCCC1C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1.
What is the InChIKey of 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is WSEOPEPOMUCFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-4-9-21-10-5-6-16(21)18(24)22-11-7-14-15(8-12-22)19-13(2)20(3)17(14)23/h4,16H,1,5-12H2,2-3H3.
What are the key properties of 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 330.43 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(1-prop-2-enylpyrrolidine-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50968445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).