4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

C17H18FN7O — CID 142609121

IUPAC4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
SMILESCC(C)n1ncnc1CNC(=O)c1cnc(-c2cccc(F)c2)nc1N
InChIInChI=1S/C17H18FN7O/c1-10(2)25-14(22-9-23-25)8-21-17(26)13-7-20-16(24-15(13)19)11-4-3-5-12(18)6-11/h3-7,9-10H,8H2,1-2H3,(H,21,26)(H2,19,20,24)
InChIKeyCXQHOUXPXJELNQ-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.97
Rot. Bonds5

About 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide (PubChem CID 142609121) has the molecular formula C17H18FN7O and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
PubChem CID142609121
Molecular FormulaC17H18FN7O
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Name4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
SMILESCC(C)n1ncnc1CNC(=O)c1cnc(-c2cccc(F)c2)nc1N
InChIInChI=1S/C17H18FN7O/c1-10(2)25-14(22-9-23-25)8-21-17(26)13-7-20-16(24-15(13)19)11-4-3-5-12(18)6-11/h3-7,9-10H,8H2,1-2H3,(H,21,26)(H2,19,20,24)
InChIKeyCXQHOUXPXJELNQ-UHFFFAOYSA-N
XLogP1.97
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide (CID 142609121) is 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide is CC(C)n1ncnc1CNC(=O)c1cnc(-c2cccc(F)c2)nc1N.
What is the InChIKey of 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide?
The InChIKey is CXQHOUXPXJELNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7O/c1-10(2)25-14(22-9-23-25)8-21-17(26)13-7-20-16(24-15(13)19)11-4-3-5-12(18)6-11/h3-7,9-10H,8H2,1-2H3,(H,21,26)(H2,19,20,24).
What are the key properties of 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide?
4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 142609121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).