4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide

C24H32F3N5O — CID 155809700

IUPAC4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
SMILESCN(C)CCCNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1
InChIInChI=1S/C24H32F3N5O/c1-32(2)15-7-14-28-23(33)22-29-16-20(17-10-12-18(13-11-17)24(25,26)27)21(31-22)30-19-8-5-3-4-6-9-19/h10-13,16,19H,3-9,14-15H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyBPDFCEGPSBNTBS-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.98
Rot. Bonds8

About 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide

4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide (PubChem CID 155809700) has the molecular formula C24H32F3N5O and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
PubChem CID155809700
Molecular FormulaC24H32F3N5O
Molecular Weight463.55 g/mol
Exact Mass463.26
IUPAC Name4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
SMILESCN(C)CCCNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1
InChIInChI=1S/C24H32F3N5O/c1-32(2)15-7-14-28-23(33)22-29-16-20(17-10-12-18(13-11-17)24(25,26)27)21(31-22)30-19-8-5-3-4-6-9-19/h10-13,16,19H,3-9,14-15H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyBPDFCEGPSBNTBS-UHFFFAOYSA-N
XLogP4.98
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cycloheptylamino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253363
2-(cyclohexylamino)-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-4-carboxamide
CID 109322624
6-N-cycloheptyl-2-N-[3-(dimethylamino)propyl]pyridine-2,6-dicarboxamide
CID 109096549
cyclohexanamine;N-cyclohexyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine;2-methyl-4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
CID 157297188
5-(cycloheptylamino)-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
CID 109185339
3-N-cyclohexyl-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109052138
4-tert-butyl-N-[3-(dimethylamino)propyl]benzamide
CID 4156706
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile
CID 155809697
2-N-[3-(dimethylamino)propyl]-4-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109084104
N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 123757094
4-N-cycloheptyl-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045756

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide (CID 155809700) is 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide is CN(C)CCCNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1.
What is the InChIKey of 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide?
The InChIKey is BPDFCEGPSBNTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O/c1-32(2)15-7-14-28-23(33)22-29-16-20(17-10-12-18(13-11-17)24(25,26)27)21(31-22)30-19-8-5-3-4-6-9-19/h10-13,16,19H,3-9,14-15H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide?
4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 155809700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).