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

C16H15ClFN5O2 — CID 153410200

IUPACethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(n2nccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C16H15ClFN5O2/c1-3-25-15(24)13-9(2)21-16(23-19-6-7-20-23)22-14(13)11-5-4-10(18)8-12(11)17/h4-8,14H,3H2,1-2H3,(H,21,22)
InChIKeyPZFTVFPUOUYEOG-UHFFFAOYSA-N
MW363.78 g/mol
LogP2.46
Rot. Bonds3

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

ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 153410200) has the molecular formula C16H15ClFN5O2 and a molecular weight of 363.78 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID153410200
Molecular FormulaC16H15ClFN5O2
Molecular Weight363.78 g/mol
Exact Mass363.09
IUPAC Nameethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(n2nccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C16H15ClFN5O2/c1-3-25-15(24)13-9(2)21-16(23-19-6-7-20-23)22-14(13)11-5-4-10(18)8-12(11)17/h4-8,14H,3H2,1-2H3,(H,21,22)
InChIKeyPZFTVFPUOUYEOG-UHFFFAOYSA-N
XLogP2.46
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 153410200) is ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(n2nccn2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is PZFTVFPUOUYEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O2/c1-3-25-15(24)13-9(2)21-16(23-19-6-7-20-23)22-14(13)11-5-4-10(18)8-12(11)17/h4-8,14H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 363.78 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 153410200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).