(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate

C17H18N2O3 — CID 8608371

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc2nc(COC(=O)[C@@H]3CC=CCC3)cc(=O)n2c1
InChIInChI=1S/C17H18N2O3/c1-12-7-8-15-18-14(9-16(20)19(15)10-12)11-22-17(21)13-5-3-2-4-6-13/h2-3,7-10,13H,4-6,11H2,1H3/t13-/m1/s1
InChIKeyHVIUSXGUUQELTN-CYBMUJFWSA-N
MW298.34 g/mol
LogP2.40
Rot. Bonds3

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 8608371) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID8608371
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc2nc(COC(=O)[C@@H]3CC=CCC3)cc(=O)n2c1
InChIInChI=1S/C17H18N2O3/c1-12-7-8-15-18-14(9-16(20)19(15)10-12)11-22-17(21)13-5-3-2-4-6-13/h2-3,7-10,13H,4-6,11H2,1H3/t13-/m1/s1
InChIKeyHVIUSXGUUQELTN-CYBMUJFWSA-N
XLogP2.40
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate
CID 47083385
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601907
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8521234
1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8531222
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 51482978
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 51481384
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
CID 55505577

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate (CID 8608371) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate is Cc1ccc2nc(COC(=O)[C@@H]3CC=CCC3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is HVIUSXGUUQELTN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-7-8-15-18-14(9-16(20)19(15)10-12)11-22-17(21)13-5-3-2-4-6-13/h2-3,7-10,13H,4-6,11H2,1H3/t13-/m1/s1.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 8608371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).