2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C18H22F3N5O — CID 109325516

IUPAC2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc(NCCCN(C)C)n1
InChIInChI=1S/C18H22F3N5O/c1-12-11-15(25-17(23-12)22-9-4-10-26(2)3)16(27)24-14-7-5-13(6-8-14)18(19,20)21/h5-8,11H,4,9-10H2,1-3H3,(H,24,27)(H,22,23,25)
InChIKeyWHRMCLFNDUZUMU-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.42
Rot. Bonds7

About 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 109325516) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID109325516
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc(NCCCN(C)C)n1
InChIInChI=1S/C18H22F3N5O/c1-12-11-15(25-17(23-12)22-9-4-10-26(2)3)16(27)24-14-7-5-13(6-8-14)18(19,20)21/h5-8,11H,4,9-10H2,1-3H3,(H,24,27)(H,22,23,25)
InChIKeyWHRMCLFNDUZUMU-UHFFFAOYSA-N
XLogP3.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.42
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

6-methyl-2-(prop-2-enylamino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109320171
2-(butylamino)-N-(4-tert-butylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109320526
N-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325406
N-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325553
2-[3-(dimethylamino)propylamino]-N-(2,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109325473
N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325549
6-methyl-N-(4-methylphenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109335176
6-[2-(dimethylamino)ethylamino]-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109366110
2-[butyl(methyl)amino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109333587
2-(butan-2-ylamino)-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109321315
N-(2-chloro-4,6-dimethylphenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325499
methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109325521

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 109325516) is 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc(NCCCN(C)C)n1.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is WHRMCLFNDUZUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-12-11-15(25-17(23-12)22-9-4-10-26(2)3)16(27)24-14-7-5-13(6-8-14)18(19,20)21/h5-8,11H,4,9-10H2,1-3H3,(H,24,27)(H,22,23,25).
What are the key properties of 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109325516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).