4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol

C17H25F3N4O2 — CID 11856531

IUPAC4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc(C(F)(F)F)c(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C17H25F3N4O2/c18-17(19,20)14-9-21-16(23-11-3-7-13(26)8-4-11)24-15(14)22-10-1-5-12(25)6-2-10/h9-13,25-26H,1-8H2,(H2,21,22,23,24)
InChIKeyTYCMPBWTVVQYMN-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.93
Rot. Bonds4

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

4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 11856531) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID11856531
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc(C(F)(F)F)c(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C17H25F3N4O2/c18-17(19,20)14-9-21-16(23-11-3-7-13(26)8-4-11)24-15(14)22-10-1-5-12(25)6-2-10/h9-13,25-26H,1-8H2,(H2,21,22,23,24)
InChIKeyTYCMPBWTVVQYMN-UHFFFAOYSA-N
XLogP2.93
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 11856531) is 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ncc(C(F)(F)F)c(NC3CCC(O)CC3)n2)CC1.
What is the InChIKey of 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is TYCMPBWTVVQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c18-17(19,20)14-9-21-16(23-11-3-7-13(26)8-4-11)24-15(14)22-10-1-5-12(25)6-2-10/h9-13,25-26H,1-8H2,(H2,21,22,23,24).
What are the key properties of 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 374.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 11856531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).