(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate

C18H20N4O3 — CID 47069439

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
SMILESCc1ccc2nc(COC(=O)c3cnn(C(C)(C)C)c3)cc(=O)n2c1
InChIInChI=1S/C18H20N4O3/c1-12-5-6-15-20-14(7-16(23)21(15)9-12)11-25-17(24)13-8-19-22(10-13)18(2,3)4/h5-10H,11H2,1-4H3
InChIKeyJOTISYAXCBBEHO-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.31
Rot. Bonds3

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate (PubChem CID 47069439) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
PubChem CID47069439
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
SMILESCc1ccc2nc(COC(=O)c3cnn(C(C)(C)C)c3)cc(=O)n2c1
InChIInChI=1S/C18H20N4O3/c1-12-5-6-15-20-14(7-16(23)21(15)9-12)11-25-17(24)13-8-19-22(10-13)18(2,3)4/h5-10H,11H2,1-4H3
InChIKeyJOTISYAXCBBEHO-UHFFFAOYSA-N
XLogP2.31
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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 4-(methoxymethyl)benzoate
CID 7680253
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706669
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
CID 51328245
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(phenylcarbamoylamino)benzoate
CID 55505157
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
CID 51117628
(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 2,5-dimethylthiophene-3-carboxylate
CID 8878188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
CID 55356961
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 46814586
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate
CID 47018900

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate (CID 47069439) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate is Cc1ccc2nc(COC(=O)c3cnn(C(C)(C)C)c3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate?
The InChIKey is JOTISYAXCBBEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-5-6-15-20-14(7-16(23)21(15)9-12)11-25-17(24)13-8-19-22(10-13)18(2,3)4/h5-10H,11H2,1-4H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.31, 3 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-butylpyrazole-4-carboxylate is sourced from PubChem (CID 47069439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).