4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid

C18H17Cl2N5O4 — CID 141354088

IUPAC4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCOC(=O)Cn1cnc(C2=NC(c3ccc(Cl)cc3Cl)C(C(=O)O)=C(C)N2)n1
InChIInChI=1S/C18H17Cl2N5O4/c1-3-29-13(26)7-25-8-21-16(24-25)17-22-9(2)14(18(27)28)15(23-17)11-5-4-10(19)6-12(11)20/h4-6,8,15H,3,7H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyUCGRKDCIZFMYFJ-UHFFFAOYSA-N
MW438.27 g/mol
LogP2.60
Rot. Bonds6

About 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid

4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 141354088) has the molecular formula C18H17Cl2N5O4 and a molecular weight of 438.27 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID141354088
Molecular FormulaC18H17Cl2N5O4
Molecular Weight438.27 g/mol
Exact Mass437.07
IUPAC Name4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCOC(=O)Cn1cnc(C2=NC(c3ccc(Cl)cc3Cl)C(C(=O)O)=C(C)N2)n1
InChIInChI=1S/C18H17Cl2N5O4/c1-3-29-13(26)7-25-8-21-16(24-25)17-22-9(2)14(18(27)28)15(23-17)11-5-4-10(19)6-12(11)20/h4-6,8,15H,3,7H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyUCGRKDCIZFMYFJ-UHFFFAOYSA-N
XLogP2.60
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid with MolForge

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Related Compounds

ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354210
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-oxazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 141253640
ethyl 2-[4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-oxazol-2-yl)-1,4-dihydropyrimidin-5-yl]acetate
CID 141192640
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 141354183
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid
CID 73297048
4-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 150597846
(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 1489129
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59272696
(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid
CID 118102771
ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 46852350

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid (CID 141354088) is 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid is CCOC(=O)Cn1cnc(C2=NC(c3ccc(Cl)cc3Cl)C(C(=O)O)=C(C)N2)n1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is UCGRKDCIZFMYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O4/c1-3-29-13(26)7-25-8-21-16(24-25)17-22-9(2)14(18(27)28)15(23-17)11-5-4-10(19)6-12(11)20/h4-6,8,15H,3,7H2,1-2H3,(H,22,23)(H,27,28).
What are the key properties of 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 438.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[1-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 141354088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).