3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

C25H29F3N4O — CID 167116172

IUPAC3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESCCCc1ccc(Nc2ncc(C(F)(F)F)c(NC(CCO)c3ccccc3)n2)cc1CC
InChIInChI=1S/C25H29F3N4O/c1-3-8-18-11-12-20(15-17(18)4-2)30-24-29-16-21(25(26,27)28)23(32-24)31-22(13-14-33)19-9-6-5-7-10-19/h5-7,9-12,15-16,22,33H,3-4,8,13-14H2,1-2H3,(H2,29,30,31,32)
InChIKeyOOHIEVYZWGBDKY-UHFFFAOYSA-N
MW458.53 g/mol
LogP6.29
Rot. Bonds10

About 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (PubChem CID 167116172) has the molecular formula C25H29F3N4O and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
PubChem CID167116172
Molecular FormulaC25H29F3N4O
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESCCCc1ccc(Nc2ncc(C(F)(F)F)c(NC(CCO)c3ccccc3)n2)cc1CC
InChIInChI=1S/C25H29F3N4O/c1-3-8-18-11-12-20(15-17(18)4-2)30-24-29-16-21(25(26,27)28)23(32-24)31-22(13-14-33)19-9-6-5-7-10-19/h5-7,9-12,15-16,22,33H,3-4,8,13-14H2,1-2H3,(H2,29,30,31,32)
InChIKeyOOHIEVYZWGBDKY-UHFFFAOYSA-N
XLogP6.29
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 167116209
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 162672339
2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 88853945
3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 141357974
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155572599
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71241068
5-[1-[ethyl(methyl)amino]ethenyl]-N-(3-ethyl-4-propylphenyl)-4-methylpyrimidin-2-amine
CID 176966947
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (CID 167116172) is 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is CCCc1ccc(Nc2ncc(C(F)(F)F)c(NC(CCO)c3ccccc3)n2)cc1CC.
What is the InChIKey of 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is OOHIEVYZWGBDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O/c1-3-8-18-11-12-20(15-17(18)4-2)30-24-29-16-21(25(26,27)28)23(32-24)31-22(13-14-33)19-9-6-5-7-10-19/h5-7,9-12,15-16,22,33H,3-4,8,13-14H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 458.53 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 167116172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).