N-(1-hydroxybutyl)pyrimidine-4-carboxamide

C9H13N3O2 — CID 91223686

IUPACN-(1-hydroxybutyl)pyrimidine-4-carboxamide
SMILESCCCC(O)NC(=O)c1ccncn1
InChIInChI=1S/C9H13N3O2/c1-2-3-8(13)12-9(14)7-4-5-10-6-11-7/h4-6,8,13H,2-3H2,1H3,(H,12,14)
InChIKeyQQNAXLLBSCZZNT-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.32
Rot. Bonds4

About N-(1-hydroxybutyl)pyrimidine-4-carboxamide

N-(1-hydroxybutyl)pyrimidine-4-carboxamide (PubChem CID 91223686) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is N-(1-hydroxybutyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutyl)pyrimidine-4-carboxamide
PubChem CID91223686
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC NameN-(1-hydroxybutyl)pyrimidine-4-carboxamide
SMILESCCCC(O)NC(=O)c1ccncn1
InChIInChI=1S/C9H13N3O2/c1-2-3-8(13)12-9(14)7-4-5-10-6-11-7/h4-6,8,13H,2-3H2,1H3,(H,12,14)
InChIKeyQQNAXLLBSCZZNT-UHFFFAOYSA-N
XLogP0.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutyl)pyrimidine-4-carboxamide?
The IUPAC name of N-(1-hydroxybutyl)pyrimidine-4-carboxamide (CID 91223686) is N-(1-hydroxybutyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1-hydroxybutyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1-hydroxybutyl)pyrimidine-4-carboxamide is CCCC(O)NC(=O)c1ccncn1.
What is the InChIKey of N-(1-hydroxybutyl)pyrimidine-4-carboxamide?
The InChIKey is QQNAXLLBSCZZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-3-8(13)12-9(14)7-4-5-10-6-11-7/h4-6,8,13H,2-3H2,1H3,(H,12,14).
What are the key properties of N-(1-hydroxybutyl)pyrimidine-4-carboxamide?
N-(1-hydroxybutyl)pyrimidine-4-carboxamide has a molecular weight of 195.22 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 91223686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).