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

C17H18FN5O2 — CID 163404801

IUPACethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(n2nccn2)=N[C@]1(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)/t17-/m1/s1
InChIKeyHDUZZHOYUAJCPZ-QGZVFWFLSA-N
MW343.36 g/mol
LogP1.98
Rot. Bonds3

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

ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate (PubChem CID 163404801) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate
PubChem CID163404801
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Nameethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(n2nccn2)=N[C@]1(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)/t17-/m1/s1
InChIKeyHDUZZHOYUAJCPZ-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate (CID 163404801) is ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(n2nccn2)=N[C@]1(C)c1ccc(F)cc1.
What is the InChIKey of ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate?
The InChIKey is HDUZZHOYUAJCPZ-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate?
ethyl (4R)-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 (4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(triazol-2-yl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 163404801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).