cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile

C19H18BrClF3N5O — CID 170626306

IUPACcis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCCC[C@H]1Nc1nc(Nc2cc(Cl)c(Br)c(CO)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H18BrClF3N5O/c20-16-11(9-30)5-12(6-14(16)21)27-18-26-8-13(19(22,23)24)17(29-18)28-15-4-2-1-3-10(15)7-25/h5-6,8,10,15,30H,1-4,9H2,(H2,26,27,28,29)/t10-,15+/m0/s1
InChIKeyFEEDBZSSJQIVSN-ZUZCIYMTSA-N
MW504.74 g/mol
LogP5.64
Rot. Bonds5

About cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile

cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 170626306) has the molecular formula C19H18BrClF3N5O and a molecular weight of 504.74 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
PubChem CID170626306
Molecular FormulaC19H18BrClF3N5O
Molecular Weight504.74 g/mol
Exact Mass503.03
IUPAC Namecis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCCC[C@H]1Nc1nc(Nc2cc(Cl)c(Br)c(CO)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H18BrClF3N5O/c20-16-11(9-30)5-12(6-14(16)21)27-18-26-8-13(19(22,23)24)17(29-18)28-15-4-2-1-3-10(15)7-25/h5-6,8,10,15,30H,1-4,9H2,(H2,26,27,28,29)/t10-,15+/m0/s1
InChIKeyFEEDBZSSJQIVSN-ZUZCIYMTSA-N
XLogP5.64
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol
CID 174226823
cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
CID 171441473
(3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625982
2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile
CID 174229566
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 21080467
3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625968
(3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626179
2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
CID 174229721
(1S)-2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
CID 171441523
(4R)-3-[[5-chloro-2-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-5-yl]amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902423
(3R,4S)-3-[[5-chloro-2-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-5-yl]amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441545
4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080503

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile (CID 170626306) is cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile is N#C[C@@H]1CCCC[C@H]1Nc1nc(Nc2cc(Cl)c(Br)c(CO)c2)ncc1C(F)(F)F.
What is the InChIKey of cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?
The InChIKey is FEEDBZSSJQIVSN-ZUZCIYMTSA-N. The full InChI is InChI=1S/C19H18BrClF3N5O/c20-16-11(9-30)5-12(6-14(16)21)27-18-26-8-13(19(22,23)24)17(29-18)28-15-4-2-1-3-10(15)7-25/h5-6,8,10,15,30H,1-4,9H2,(H2,26,27,28,29)/t10-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?
cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 504.74 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 170626306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).