(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H16ClN3O3S — CID 55425838

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc2nc(COC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)cc(=O)n2c1
InChIInChI=1S/C21H16ClN3O3S/c1-12-3-8-17-24-16(9-18(26)25(17)10-12)11-28-21(27)19-13(2)23-20(29-19)14-4-6-15(22)7-5-14/h3-10H,11H2,1-2H3
InChIKeyIIDQDJNDCZBSHQ-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.45
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55425838) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55425838
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc2nc(COC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)cc(=O)n2c1
InChIInChI=1S/C21H16ClN3O3S/c1-12-3-8-17-24-16(9-18(26)25(17)10-12)11-28-21(27)19-13(2)23-20(29-19)14-4-6-15(22)7-5-14/h3-10H,11H2,1-2H3
InChIKeyIIDQDJNDCZBSHQ-UHFFFAOYSA-N
XLogP4.45
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.45
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 2,5-dichlorobenzoate
CID 7679283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407
(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 2-amino-3,5-dichlorobenzoate
CID 7678735
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(4-chlorophenoxy)propanoate
CID 8520550
2-[(4-chlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2363789
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(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 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 18231505

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 55425838) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1ccc2nc(COC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IIDQDJNDCZBSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-12-3-8-17-24-16(9-18(26)25(17)10-12)11-28-21(27)19-13(2)23-20(29-19)14-4-6-15(22)7-5-14/h3-10H,11H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 425.90 g/mol, XLogP of 4.45, 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 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55425838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).