(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate

C21H26N4O3 — CID 51117628

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
SMILESCc1ccc2nc(COC(=O)c3cc(C(C)C)n(C(C)(C)C)n3)cc(=O)n2c1
InChIInChI=1S/C21H26N4O3/c1-13(2)17-10-16(23-25(17)21(4,5)6)20(27)28-12-15-9-19(26)24-11-14(3)7-8-18(24)22-15/h7-11,13H,12H2,1-6H3
InChIKeyFCTABMWKMYYLBF-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.43
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate (PubChem CID 51117628) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
PubChem CID51117628
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
SMILESCc1ccc2nc(COC(=O)c3cc(C(C)C)n(C(C)(C)C)n3)cc(=O)n2c1
InChIInChI=1S/C21H26N4O3/c1-13(2)17-10-16(23-25(17)21(4,5)6)20(27)28-12-15-9-19(26)24-11-14(3)7-8-18(24)22-15/h7-11,13H,12H2,1-6H3
InChIKeyFCTABMWKMYYLBF-UHFFFAOYSA-N
XLogP3.43
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl pyridine-2-carboxylate
CID 7678760
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
CID 47069439
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl pyrazine-2-carboxylate
CID 7679149
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 78789177
(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-propan-2-ylquinoline-4-carboxylate
CID 51210301
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 46814586
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-3-phenylpropanoate
CID 166202772
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate (CID 51117628) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate is Cc1ccc2nc(COC(=O)c3cc(C(C)C)n(C(C)(C)C)n3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is FCTABMWKMYYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13(2)17-10-16(23-25(17)21(4,5)6)20(27)28-12-15-9-19(26)24-11-14(3)7-8-18(24)22-15/h7-11,13H,12H2,1-6H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 51117628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).