N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide

C15H14N4O — CID 102922464

IUPACN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESNCC#Cc1cccc(CNC(=O)c2cncnc2)c1
InChIInChI=1S/C15H14N4O/c16-6-2-5-12-3-1-4-13(7-12)8-19-15(20)14-9-17-11-18-10-14/h1,3-4,7,9-11H,6,8,16H2,(H,19,20)
InChIKeyYSEPTWZMZFTGBB-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.72
Rot. Bonds3

About N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide

N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 102922464) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID102922464
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESNCC#Cc1cccc(CNC(=O)c2cncnc2)c1
InChIInChI=1S/C15H14N4O/c16-6-2-5-12-3-1-4-13(7-12)8-19-15(20)14-9-17-11-18-10-14/h1,3-4,7,9-11H,6,8,16H2,(H,19,20)
InChIKeyYSEPTWZMZFTGBB-UHFFFAOYSA-N
XLogP0.72
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.72
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-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide
CID 102922476
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide
CID 62340006
N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 110850770
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922411
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pentanamide
CID 54967071
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide
CID 79157692
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 60822533
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821661
5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide
CID 79683790
3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide
CID 63801283
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
CID 81452415
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 102922464) is N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide is NCC#Cc1cccc(CNC(=O)c2cncnc2)c1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is YSEPTWZMZFTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c16-6-2-5-12-3-1-4-13(7-12)8-19-15(20)14-9-17-11-18-10-14/h1,3-4,7,9-11H,6,8,16H2,(H,19,20).
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide?
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).