2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C18H25N5O2 — CID 95136861

IUPAC2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nccn1[C@@H](C)CC(=O)N1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C18H25N5O2/c1-12(23-10-7-19-13(23)2)11-17(24)22-8-5-15-16(6-9-22)20-14(3)21(4)18(15)25/h7,10,12H,5-6,8-9,11H2,1-4H3/t12-/m0/s1
InChIKeyYHJOPUBJSLZQNB-LBPRGKRZSA-N
MW343.43 g/mol
LogP1.17
Rot. Bonds3

About 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 95136861) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID95136861
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nccn1[C@@H](C)CC(=O)N1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C18H25N5O2/c1-12(23-10-7-19-13(23)2)11-17(24)22-8-5-15-16(6-9-22)20-14(3)21(4)18(15)25/h7,10,12H,5-6,8-9,11H2,1-4H3/t12-/m0/s1
InChIKeyYHJOPUBJSLZQNB-LBPRGKRZSA-N
XLogP1.17
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50961525
3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 82510754
N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide
CID 50975347
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 95851745
3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 110244178
5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one
CID 50951762
4-[(3R)-3-(2-methylimidazol-1-yl)butanoyl]-1-(4-methylphenyl)piperazin-2-one
CID 96574232
(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 125176819
7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50967554
(3R)-3-(2-methylimidazol-1-yl)butanoate
CID 6940829
(3S)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158470
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158473

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 95136861) is 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nccn1[C@@H](C)CC(=O)N1CCc2nc(C)n(C)c(=O)c2CC1.
What is the InChIKey of 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is YHJOPUBJSLZQNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(23-10-7-19-13(23)2)11-17(24)22-8-5-15-16(6-9-22)20-14(3)21(4)18(15)25/h7,10,12H,5-6,8-9,11H2,1-4H3/t12-/m0/s1.
What are the key properties of 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 343.43 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 95136861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).