[1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol

C12H19BrN4O — CID 114072202

IUPAC[1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol
SMILESCNc1ncnc(NC2(CO)CCCCC2)c1Br
InChIInChI=1S/C12H19BrN4O/c1-14-10-9(13)11(16-8-15-10)17-12(7-18)5-3-2-4-6-12/h8,18H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyHDPFPJFWIBFWRT-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.39
Rot. Bonds4

About [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol

[1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol (PubChem CID 114072202) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol
PubChem CID114072202
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name[1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol
SMILESCNc1ncnc(NC2(CO)CCCCC2)c1Br
InChIInChI=1S/C12H19BrN4O/c1-14-10-9(13)11(16-8-15-10)17-12(7-18)5-3-2-4-6-12/h8,18H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyHDPFPJFWIBFWRT-UHFFFAOYSA-N
XLogP2.39
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol?
The IUPAC name of [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol (CID 114072202) is [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol is CNc1ncnc(NC2(CO)CCCCC2)c1Br.
What is the InChIKey of [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol?
The InChIKey is HDPFPJFWIBFWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-14-10-9(13)11(16-8-15-10)17-12(7-18)5-3-2-4-6-12/h8,18H,2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol?
[1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol has a molecular weight of 315.22 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 114072202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).