N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide

C16H15F3N4O2 — CID 109344046

IUPACN-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(Nc2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C16H15F3N4O2/c17-10-3-4-11(15(19)14(10)18)23-13-6-12(21-8-22-13)16(24)20-7-9-2-1-5-25-9/h3-4,6,8-9H,1-2,5,7H2,(H,20,24)(H,21,22,23)
InChIKeyHBPJSFVPRUPRDN-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.55
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide

N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide (PubChem CID 109344046) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
PubChem CID109344046
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC NameN-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(Nc2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C16H15F3N4O2/c17-10-3-4-11(15(19)14(10)18)23-13-6-12(21-8-22-13)16(24)20-7-9-2-1-5-25-9/h3-4,6,8-9H,1-2,5,7H2,(H,20,24)(H,21,22,23)
InChIKeyHBPJSFVPRUPRDN-UHFFFAOYSA-N
XLogP2.55
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-methoxyanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343986
N-(oxolan-2-ylmethyl)-6-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109343999
6-[(4-fluorophenyl)methylamino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343891
6-(4-chloro-2-methoxy-5-methylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109344039
N-(oxolan-2-ylmethyl)-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109343992
N-(oxolan-2-ylmethyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109344010
1-N-(oxolan-2-ylmethyl)-4-N-(2,3,4-trifluorophenyl)benzene-1,4-dicarboxamide
CID 109045697
6-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109344009
6-(2-chloro-4,6-dimethylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343981
5-fluoro-4-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 146080052
N-(oxolan-2-ylmethyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109343930
N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343802

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide (CID 109344046) is N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide is O=C(NCC1CCCO1)c1cc(Nc2ccc(F)c(F)c2F)ncn1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide?
The InChIKey is HBPJSFVPRUPRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-10-3-4-11(15(19)14(10)18)23-13-6-12(21-8-22-13)16(24)20-7-9-2-1-5-25-9/h3-4,6,8-9H,1-2,5,7H2,(H,20,24)(H,21,22,23).
What are the key properties of N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide?
N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide has a molecular weight of 352.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109344046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).