4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol

C20H27FN4O — CID 72793603

IUPAC4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(F)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H27FN4O/c1-2-3-12-22-20-23-13-18(14-4-6-15(21)7-5-14)19(25-20)24-16-8-10-17(26)11-9-16/h4-7,13,16-17,26H,2-3,8-12H2,1H3,(H2,22,23,24,25)
InChIKeyOYQORZDLJYKSEI-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.21
Rot. Bonds7

About 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 72793603) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID72793603
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(F)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H27FN4O/c1-2-3-12-22-20-23-13-18(14-4-6-15(21)7-5-14)19(25-20)24-16-8-10-17(26)11-9-16/h4-7,13,16-17,26H,2-3,8-12H2,1H3,(H2,22,23,24,25)
InChIKeyOYQORZDLJYKSEI-UHFFFAOYSA-N
XLogP4.21
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 72793603) is 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(F)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is OYQORZDLJYKSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-2-3-12-22-20-23-13-18(14-4-6-15(21)7-5-14)19(25-20)24-16-8-10-17(26)11-9-16/h4-7,13,16-17,26H,2-3,8-12H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 358.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72793603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).