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

C14H11N3O4 — CID 60804135

IUPACN-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(C#CCO)cc1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H11N3O4/c18-7-1-2-9-3-5-10(6-4-9)16-12(19)11-8-15-14(21)17-13(11)20/h3-6,8,18H,7H2,(H,16,19)(H2,15,17,20,21)
InChIKeyXBKFECHGILOXJT-UHFFFAOYSA-N
MW285.26 g/mol
LogP-0.34
Rot. Bonds2

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

N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 60804135) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID60804135
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(C#CCO)cc1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H11N3O4/c18-7-1-2-9-3-5-10(6-4-9)16-12(19)11-8-15-14(21)17-13(11)20/h3-6,8,18H,7H2,(H,16,19)(H2,15,17,20,21)
InChIKeyXBKFECHGILOXJT-UHFFFAOYSA-N
XLogP-0.34
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 64794316
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 102821500
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylfuran-3-carboxamide
CID 60804499
N-[4-(3-hydroxyprop-1-ynyl)phenyl]pyridine-2-carboxamide
CID 60802763
N-(4-bromo-3-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 65430680
N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110862549
N-[2-(hydroxymethyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 60653296
N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
CID 65216612
N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 62958260
N-[4-(3-hydroxyprop-1-ynyl)phenyl]furan-2-carboxamide
CID 60803102
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
CID 28773270
N-(3-methoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110860019

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 60804135) is N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc(C#CCO)cc1)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is XBKFECHGILOXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c18-7-1-2-9-3-5-10(6-4-9)16-12(19)11-8-15-14(21)17-13(11)20/h3-6,8,18H,7H2,(H,16,19)(H2,15,17,20,21).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 285.26 g/mol, XLogP of -0.34, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 60804135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).