N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C9H10F3N3O2 — CID 140802875

IUPACN-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCCO)c1cncnc1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)7-6(4-13-5-15-7)8(17)14-2-1-3-16/h4-5,16H,1-3H2,(H,14,17)
InChIKeyUWWFWDWICVRUGK-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.61
Rot. Bonds4

About N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 140802875) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID140802875
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC NameN-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCCO)c1cncnc1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)7-6(4-13-5-15-7)8(17)14-2-1-3-16/h4-5,16H,1-3H2,(H,14,17)
InChIKeyUWWFWDWICVRUGK-UHFFFAOYSA-N
XLogP0.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 140802875) is N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCCCO)c1cncnc1C(F)(F)F.
What is the InChIKey of N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is UWWFWDWICVRUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)7-6(4-13-5-15-7)8(17)14-2-1-3-16/h4-5,16H,1-3H2,(H,14,17).
What are the key properties of N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 249.19 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 140802875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).