4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C16H15N3O3S — CID 66769614

IUPAC4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCOc1ccc(C2N=C(c3cscn3)NC(C)=C2C(=O)O)cc1
InChIInChI=1S/C16H15N3O3S/c1-9-13(16(20)21)14(10-3-5-11(22-2)6-4-10)19-15(18-9)12-7-23-8-17-12/h3-8,14H,1-2H3,(H,18,19)(H,20,21)
InChIKeyKEPWAZSCLQKFAT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.60
Rot. Bonds4

About 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 66769614) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID66769614
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCOc1ccc(C2N=C(c3cscn3)NC(C)=C2C(=O)O)cc1
InChIInChI=1S/C16H15N3O3S/c1-9-13(16(20)21)14(10-3-5-11(22-2)6-4-10)19-15(18-9)12-7-23-8-17-12/h3-8,14H,1-2H3,(H,18,19)(H,20,21)
InChIKeyKEPWAZSCLQKFAT-UHFFFAOYSA-N
XLogP2.60
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 66769614) is 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid is COc1ccc(C2N=C(c3cscn3)NC(C)=C2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is KEPWAZSCLQKFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-9-13(16(20)21)14(10-3-5-11(22-2)6-4-10)19-15(18-9)12-7-23-8-17-12/h3-8,14H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 66769614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).