N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

C13H11N5O3 — CID 102821500

IUPACN-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESNCC#Cc1ccnc(NC(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C13H11N5O3/c14-4-1-2-8-3-5-15-10(6-8)17-11(19)9-7-16-13(21)18-12(9)20/h3,5-7H,4,14H2,(H,15,17,19)(H2,16,18,20,21)
InChIKeyWHGJXGJLAZKJTJ-UHFFFAOYSA-N
MW285.26 g/mol
LogP-0.98
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 102821500) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID102821500
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESNCC#Cc1ccnc(NC(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C13H11N5O3/c14-4-1-2-8-3-5-15-10(6-8)17-11(19)9-7-16-13(21)18-12(9)20/h3,5-7H,4,14H2,(H,15,17,19)(H2,16,18,20,21)
InChIKeyWHGJXGJLAZKJTJ-UHFFFAOYSA-N
XLogP-0.98
TPSA133.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,6-dihydroxybenzamide
CID 107690785
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 102821026
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide
CID 102821474
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]pyridazine-4-carboxamide
CID 102821396
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 60804135
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-methoxybenzamide
CID 102821471
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-phenylacetamide
CID 102821435
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 102821364
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-5-fluoropyridine-3-carboxamide
CID 102821306
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-fluoro-3-methylbenzamide
CID 102821459
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209995
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 102821067

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 102821500) is N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is NCC#Cc1ccnc(NC(=O)c2c[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is WHGJXGJLAZKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c14-4-1-2-8-3-5-15-10(6-8)17-11(19)9-7-16-13(21)18-12(9)20/h3,5-7H,4,14H2,(H,15,17,19)(H2,16,18,20,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 285.26 g/mol, XLogP of -0.98, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 102821500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).