(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C21H25ClN4O3 — CID 45351683

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C21H25ClN4O3/c1-13(2)10-26-15(4)18(14(3)24-26)6-8-21(28)29-12-17-9-20(27)25-11-16(22)5-7-19(25)23-17/h5,7,9,11,13H,6,8,10,12H2,1-4H3
InChIKeyLPDVIQLDXJGWKC-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.49
Rot. Bonds7

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 45351683) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
PubChem CID45351683
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C21H25ClN4O3/c1-13(2)10-26-15(4)18(14(3)24-26)6-8-21(28)29-12-17-9-20(27)25-11-16(22)5-7-19(25)23-17/h5,7,9,11,13H,6,8,10,12H2,1-4H3
InChIKeyLPDVIQLDXJGWKC-UHFFFAOYSA-N
XLogP3.49
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 45351683) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1nn(CC(C)C)c(C)c1CCC(=O)OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The InChIKey is LPDVIQLDXJGWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-13(2)10-26-15(4)18(14(3)24-26)6-8-21(28)29-12-17-9-20(27)25-11-16(22)5-7-19(25)23-17/h5,7,9,11,13H,6,8,10,12H2,1-4H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 416.91 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 45351683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).