N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C14H11N3O4 — CID 60805045

IUPACN-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESO=C(Nc1cccc(C#CCO)c1)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C14H11N3O4/c18-6-2-4-9-3-1-5-10(7-9)15-13(20)11-8-12(19)17-14(21)16-11/h1,3,5,7-8,18H,6H2,(H,15,20)(H2,16,17,19,21)
InChIKeyAUBPDNIRXRASCZ-UHFFFAOYSA-N
MW285.26 g/mol
LogP-0.34
Rot. Bonds2

About N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 60805045) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID60805045
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESO=C(Nc1cccc(C#CCO)c1)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C14H11N3O4/c18-6-2-4-9-3-1-5-10(7-9)15-13(20)11-8-12(19)17-14(21)16-11/h1,3,5,7-8,18H,6H2,(H,15,20)(H2,16,17,19,21)
InChIKeyAUBPDNIRXRASCZ-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-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 102821067
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803971
N-[3-(methylaminomethyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 43601896
3,5-difluoro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803799
N-[3-(3-hydroxyprop-1-ynyl)phenyl]pyrazine-2-carboxamide
CID 62200673
N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803750
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-phenylacetamide
CID 60803624
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
CID 60804851
N-(4-acetamidophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 110698333
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830959
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea
CID 60804841

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 60805045) is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is O=C(Nc1cccc(C#CCO)c1)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is AUBPDNIRXRASCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c18-6-2-4-9-3-1-5-10(7-9)15-13(20)11-8-12(19)17-14(21)16-11/h1,3,5,7-8,18H,6H2,(H,15,20)(H2,16,17,19,21).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-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-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 60805045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).