2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C23H24F3N5O — CID 57399459

IUPAC2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(C(F)(F)F)cc3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H24F3N5O/c1-32-19-11-9-18(10-12-19)28-22-29-20(15-21(30-22)31-13-3-2-4-14-31)27-17-7-5-16(6-8-17)23(24,25)26/h5-12,15H,2-4,13-14H2,1H3,(H2,27,28,29,30)
InChIKeyXOCFIFXIAATAOT-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.98
Rot. Bonds6

About 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 57399459) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID57399459
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(C(F)(F)F)cc3)cc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H24F3N5O/c1-32-19-11-9-18(10-12-19)28-22-29-20(15-21(30-22)31-13-3-2-4-14-31)27-17-7-5-16(6-8-17)23(24,25)26/h5-12,15H,2-4,13-14H2,1H3,(H2,27,28,29,30)
InChIKeyXOCFIFXIAATAOT-UHFFFAOYSA-N
XLogP5.98
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2,5-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 57397799
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530
4-N-(3-methoxyphenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 142666875
4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 145179661
4-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 46847417
4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 112901579
N-(4-tert-butylphenyl)-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910070
N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 57399456
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122287655
2-methyl-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112868540
(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975965
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 57399459) is 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc(C(F)(F)F)cc3)cc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XOCFIFXIAATAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-32-19-11-9-18(10-12-19)28-22-29-20(15-21(30-22)31-13-3-2-4-14-31)27-17-7-5-16(6-8-17)23(24,25)26/h5-12,15H,2-4,13-14H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 443.47 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 57399459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).