N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide

C13H12N4OS — CID 102922476

IUPACN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide
SMILESNCC#Cc1csc(CNC(=O)c2cncnc2)c1
InChIInChI=1S/C13H12N4OS/c14-3-1-2-10-4-12(19-8-10)7-17-13(18)11-5-15-9-16-6-11/h4-6,8-9H,3,7,14H2,(H,17,18)
InChIKeyJTNNGFDGDDMYDQ-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.78
Rot. Bonds3

About N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 102922476) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide
PubChem CID102922476
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide
SMILESNCC#Cc1csc(CNC(=O)c2cncnc2)c1
InChIInChI=1S/C13H12N4OS/c14-3-1-2-10-4-12(19-8-10)7-17-13(18)11-5-15-9-16-6-11/h4-6,8-9H,3,7,14H2,(H,17,18)
InChIKeyJTNNGFDGDDMYDQ-UHFFFAOYSA-N
XLogP0.78
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide (CID 102922476) is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide is NCC#Cc1csc(CNC(=O)c2cncnc2)c1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is JTNNGFDGDDMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-3-1-2-10-4-12(19-8-10)7-17-13(18)11-5-15-9-16-6-11/h4-6,8-9H,3,7,14H2,(H,17,18).
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide?
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).