6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide

C17H18ClF3N4O — CID 109361692

IUPAC6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc(C)n1
InChIInChI=1S/C17H18ClF3N4O/c1-3-4-7-22-15-9-14(23-10(2)24-15)16(26)25-13-8-11(17(19,20)21)5-6-12(13)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyMCNUAAACBMQDLO-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.92
Rot. Bonds6

About 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide

6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109361692) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109361692
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc(C)n1
InChIInChI=1S/C17H18ClF3N4O/c1-3-4-7-22-15-9-14(23-10(2)24-15)16(26)25-13-8-11(17(19,20)21)5-6-12(13)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyMCNUAAACBMQDLO-UHFFFAOYSA-N
XLogP4.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.92
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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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360128
6-(butylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109361683
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
6-(butylamino)-N-(4-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109361659
6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
CID 109361727
6-(butylamino)-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109361667
N-(2,6-dichlorophenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846794
N-(4-bromophenyl)-6-(butylamino)-2-methylpyrimidine-4-carboxamide
CID 109361668
6-(2-methoxyethylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109364749
N-(2,3-dimethylphenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846721
6-[2-(dimethylamino)ethylamino]-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109366110
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354252

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide (CID 109361692) is 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide is CCCCNc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc(C)n1.
What is the InChIKey of 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is MCNUAAACBMQDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-3-4-7-22-15-9-14(23-10(2)24-15)16(26)25-13-8-11(17(19,20)21)5-6-12(13)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide?
6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 386.81 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109361692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).