2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide

C16H17F3N4O — CID 109263625

IUPAC2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
SMILESCC(C)CCNc1ncc(C(=O)Nc2ccc(F)c(F)c2F)cn1
InChIInChI=1S/C16H17F3N4O/c1-9(2)5-6-20-16-21-7-10(8-22-16)15(24)23-12-4-3-11(17)13(18)14(12)19/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyZQJFSMKMRYKCIN-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.60
Rot. Bonds6

About 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide

2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide (PubChem CID 109263625) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
PubChem CID109263625
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
SMILESCC(C)CCNc1ncc(C(=O)Nc2ccc(F)c(F)c2F)cn1
InChIInChI=1S/C16H17F3N4O/c1-9(2)5-6-20-16-21-7-10(8-22-16)15(24)23-12-4-3-11(17)13(18)14(12)19/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyZQJFSMKMRYKCIN-UHFFFAOYSA-N
XLogP3.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109263536
2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109259377
N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109256911
2-anilino-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109265275
2-(2-methylanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109265472
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109257600
2-(3-methylbutylamino)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256382
2-(3-methylbutylamino)-N-(4-phenoxyphenyl)pyrimidine-5-carboxamide
CID 109263592
6-methoxy-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
CID 84581357
2-(3-methylbutylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 109263606
5-fluoro-N-(3-methylbutyl)pyrimidin-2-amine
CID 115749812
N-[4-chloro-2-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyridine-3-carboxamide
CID 109161212

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide (CID 109263625) is 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide is CC(C)CCNc1ncc(C(=O)Nc2ccc(F)c(F)c2F)cn1.
What is the InChIKey of 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is ZQJFSMKMRYKCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-9(2)5-6-20-16-21-7-10(8-22-16)15(24)23-12-4-3-11(17)13(18)14(12)19/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide?
2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 338.33 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109263625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).