2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol

C17H17Cl2F3N4O — CID 21080467

IUPAC2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H17Cl2F3N4O/c18-11-6-5-9(7-12(11)19)24-16-23-8-10(17(20,21)22)15(26-16)25-13-3-1-2-4-14(13)27/h5-8,13-14,27H,1-4H2,(H2,23,24,25,26)
InChIKeyYRWYYVWWICXBTD-UHFFFAOYSA-N
MW421.25 g/mol
LogP5.26
Rot. Bonds4

About 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol

2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 21080467) has the molecular formula C17H17Cl2F3N4O and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID21080467
Molecular FormulaC17H17Cl2F3N4O
Molecular Weight421.25 g/mol
Exact Mass420.07
IUPAC Name2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H17Cl2F3N4O/c18-11-6-5-9(7-12(11)19)24-16-23-8-10(17(20,21)22)15(26-16)25-13-3-1-2-4-14(13)27/h5-8,13-14,27H,1-4H2,(H2,23,24,25,26)
InChIKeyYRWYYVWWICXBTD-UHFFFAOYSA-N
XLogP5.26
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.25
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080503
[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol
CID 174226823
2-[4-chloro-3-(trifluoromethyl)anilino]cycloheptan-1-ol
CID 60900430
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
CID 170626306
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68582097

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 21080467) is 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCCCC1Nc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is YRWYYVWWICXBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F3N4O/c18-11-6-5-9(7-12(11)19)24-16-23-8-10(17(20,21)22)15(26-16)25-13-3-1-2-4-14(13)27/h5-8,13-14,27H,1-4H2,(H2,23,24,25,26).
What are the key properties of 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 421.25 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 21080467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).