ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C23H21ClFN5O2 — CID 141354210

IUPACethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ncn(Cc3ccccc3)n2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C23H21ClFN5O2/c1-3-32-23(31)19-14(2)27-22(28-20(19)17-10-9-16(25)11-18(17)24)21-26-13-30(29-21)12-15-7-5-4-6-8-15/h4-11,13,20H,3,12H2,1-2H3,(H,27,28)
InChIKeyFRAPTWCUHJRDSJ-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.05
Rot. Bonds6

About ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 141354210) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID141354210
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Nameethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ncn(Cc3ccccc3)n2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C23H21ClFN5O2/c1-3-32-23(31)19-14(2)27-22(28-20(19)17-10-9-16(25)11-18(17)24)21-26-13-30(29-21)12-15-7-5-4-6-8-15/h4-11,13,20H,3,12H2,1-2H3,(H,27,28)
InChIKeyFRAPTWCUHJRDSJ-UHFFFAOYSA-N
XLogP4.05
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 141354183
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
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
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011
ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354108
ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride
CID 159801326
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 (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 134533986
methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
CID 118287392
1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 144585310

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 141354210) is ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2ncn(Cc3ccccc3)n2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is FRAPTWCUHJRDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-3-32-23(31)19-14(2)27-22(28-20(19)17-10-9-16(25)11-18(17)24)21-26-13-30(29-21)12-15-7-5-4-6-8-15/h4-11,13,20H,3,12H2,1-2H3,(H,27,28).
What are the key properties of ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 453.91 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 141354210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).