N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide

C15H12ClN3O2 — CID 102922441

IUPACN-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C#CCCO)c1cncnc1
InChIInChI=1S/C15H12ClN3O2/c16-13-4-5-14(11(7-13)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)
InChIKeyQIVDROYMJZBABB-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.12
Rot. Bonds3

About N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide

N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 102922441) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
PubChem CID102922441
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC NameN-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C#CCCO)c1cncnc1
InChIInChI=1S/C15H12ClN3O2/c16-13-4-5-14(11(7-13)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)
InChIKeyQIVDROYMJZBABB-UHFFFAOYSA-N
XLogP2.12
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.12
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-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922406
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922448
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
CID 81268460
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]cyclopropanecarboxamide
CID 81263993
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81252736
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
CID 81263564
5-hydroxy-N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridine-3-carboxamide
CID 63852247
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
CID 81270807
1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea
CID 116658773
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]oxolane-2-carboxamide
CID 81264318
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 63079801

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide (CID 102922441) is N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide is O=C(Nc1ccc(Cl)cc1C#CCCO)c1cncnc1.
What is the InChIKey of N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is QIVDROYMJZBABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-13-4-5-14(11(7-13)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-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide?
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 301.73 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).