ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate

C17H18FN5O2 — CID 153410202

IUPACethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(n2nccn2)=NC1(C)c1ccc(F)cc1
InChIInChI=1S/C17H18FN5O2/c1-4-25-15(24)14-11(2)21-16(23-19-9-10-20-23)22-17(14,3)12-5-7-13(18)8-6-12/h5-10H,4H2,1-3H3,(H,21,22)
InChIKeyHDUZZHOYUAJCPZ-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.98
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate (PubChem CID 153410202) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate
PubChem CID153410202
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Nameethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(n2nccn2)=NC1(C)c1ccc(F)cc1
InChIInChI=1S/C17H18FN5O2/c1-4-25-15(24)14-11(2)21-16(23-19-9-10-20-23)22-17(14,3)12-5-7-13(18)8-6-12/h5-10H,4H2,1-3H3,(H,21,22)
InChIKeyHDUZZHOYUAJCPZ-UHFFFAOYSA-N
XLogP1.98
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-Fluorophenyl)-6-isopropoxycarbonyl-5-methyl-4,7-dihydro-1,2,3-triazolo[1,5-a]pyrimidine
CID 136364590
ethyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 153410195
Bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 153410199
Ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 153410200
2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid
CID 153410201
Ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 153410206
methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163404795
methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163404796
methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163404798
methyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163404799
methyl (4R)-4-(2-bromo-3-fluorophenyl)-6-(bromomethyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163404800
ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate
CID 163404801

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate (CID 153410202) is ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(n2nccn2)=NC1(C)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate?
The InChIKey is HDUZZHOYUAJCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-4-25-15(24)14-11(2)21-16(23-19-9-10-20-23)22-17(14,3)12-5-7-13(18)8-6-12/h5-10H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 153410202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).