4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C24H31F6N5O2 — CID 44524002

IUPAC4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C(F)(F)F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30F3N5.C2HF3O2/c1-3-30(15-7-14-29-12-5-4-6-13-29)20-16-17(2)26-21(28-20)27-19-10-8-18(9-11-19)22(23,24)25;3-2(4,5)1(6)7/h8-11,16H,3-7,12-15H2,1-2H3,(H,26,27,28);(H,6,7)
InChIKeyXVOMFNLPAMISSW-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.88
Rot. Bonds8

About 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524002) has the molecular formula C24H31F6N5O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44524002
Molecular FormulaC24H31F6N5O2
Molecular Weight535.53 g/mol
Exact Mass535.24
IUPAC Name4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C(F)(F)F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30F3N5.C2HF3O2/c1-3-30(15-7-14-29-12-5-4-6-13-29)20-16-17(2)26-21(28-20)27-19-10-8-18(9-11-19)22(23,24)25;3-2(4,5)1(6)7/h8-11,16H,3-7,12-15H2,1-2H3,(H,26,27,28);(H,6,7)
InChIKeyXVOMFNLPAMISSW-UHFFFAOYSA-N
XLogP5.88
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
CID 71506872
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
1-(6-Methyl-2-phenyl-pyrimidin-4-yl)-piperidine-4-carboxylic acid amide
CID 1448091
6-methyl-N-(4-methylphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 1868950
N~2~-benzyl-6-methyl-N~4~-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 1929483
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
N2,N2-dimethyl-N4-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepine-2,4-diamine
CID 52941523

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44524002) is 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C(F)(F)F)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is XVOMFNLPAMISSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5.C2HF3O2/c1-3-30(15-7-14-29-12-5-4-6-13-29)20-16-17(2)26-21(28-20)27-19-10-8-18(9-11-19)22(23,24)25;3-2(4,5)1(6)7/h8-11,16H,3-7,12-15H2,1-2H3,(H,26,27,28);(H,6,7).
What are the key properties of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 535.53 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).