N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide

C15H12FN3O2 — CID 102922448

IUPACN-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(C#CCCO)c1)c1cncnc1
InChIInChI=1S/C15H12FN3O2/c16-14-5-4-13(7-11(14)3-1-2-6-20)19-15(21)12-8-17-10-18-9-12/h4-5,7-10,20H,2,6H2,(H,19,21)
InChIKeyZAROFAGXUSNOGW-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.60
Rot. Bonds3

About N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide

N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 102922448) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
PubChem CID102922448
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC NameN-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(C#CCCO)c1)c1cncnc1
InChIInChI=1S/C15H12FN3O2/c16-14-5-4-13(7-11(14)3-1-2-6-20)19-15(21)12-8-17-10-18-9-12/h4-5,7-10,20H,2,6H2,(H,19,21)
InChIKeyZAROFAGXUSNOGW-UHFFFAOYSA-N
XLogP1.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922441
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]pyridine-4-carboxamide
CID 65435087
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900
2-chloro-N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 106688742
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-5-fluoropyridine-3-carboxamide
CID 104786329
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922406
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxyacetamide
CID 104780644
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922475
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
N-(3-fluoro-4-hydroxyphenyl)pyrimidine-5-carboxamide
CID 102922040
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 65435657

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide (CID 102922448) is N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide is O=C(Nc1ccc(F)c(C#CCCO)c1)c1cncnc1.
What is the InChIKey of N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is ZAROFAGXUSNOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-14-5-4-13(7-11(14)3-1-2-6-20)19-15(21)12-8-17-10-18-9-12/h4-5,7-10,20H,2,6H2,(H,19,21).
What are the key properties of N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide?
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 285.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).