[1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol

C11H17BrN4O — CID 99856798

IUPAC[1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol
SMILESCNc1nc(NCC2(CO)CCC2)ncc1Br
InChIInChI=1S/C11H17BrN4O/c1-13-9-8(12)5-14-10(16-9)15-6-11(7-17)3-2-4-11/h5,17H,2-4,6-7H2,1H3,(H2,13,14,15,16)
InChIKeyWSZUQQPXNRNEBB-UHFFFAOYSA-N
MW301.19 g/mol
LogP1.86
Rot. Bonds5

About [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol

[1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol (PubChem CID 99856798) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol
PubChem CID99856798
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name[1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol
SMILESCNc1nc(NCC2(CO)CCC2)ncc1Br
InChIInChI=1S/C11H17BrN4O/c1-13-9-8(12)5-14-10(16-9)15-6-11(7-17)3-2-4-11/h5,17H,2-4,6-7H2,1H3,(H2,13,14,15,16)
InChIKeyWSZUQQPXNRNEBB-UHFFFAOYSA-N
XLogP1.86
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol?
The IUPAC name of [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol (CID 99856798) is [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol.
What is the SMILES notation for [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol?
The canonical SMILES for [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol is CNc1nc(NCC2(CO)CCC2)ncc1Br.
What is the InChIKey of [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol?
The InChIKey is WSZUQQPXNRNEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-13-9-8(12)5-14-10(16-9)15-6-11(7-17)3-2-4-11/h5,17H,2-4,6-7H2,1H3,(H2,13,14,15,16).
What are the key properties of [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol?
[1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol has a molecular weight of 301.19 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]methyl]cyclobutyl]methanol is sourced from PubChem (CID 99856798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).