4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol

C12H19BrN4O — CID 91153943

IUPAC4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
SMILESCc1nc(N)nc(NC2CCC(C)(O)CC2)c1Br
InChIInChI=1S/C12H19BrN4O/c1-7-9(13)10(17-11(14)15-7)16-8-3-5-12(2,18)6-4-8/h8,18H,3-6H2,1-2H3,(H3,14,15,16,17)
InChIKeyOTFKERFGDXKFDO-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.24
Rot. Bonds2

About 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol

4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol (PubChem CID 91153943) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
PubChem CID91153943
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
SMILESCc1nc(N)nc(NC2CCC(C)(O)CC2)c1Br
InChIInChI=1S/C12H19BrN4O/c1-7-9(13)10(17-11(14)15-7)16-8-3-5-12(2,18)6-4-8/h8,18H,3-6H2,1-2H3,(H3,14,15,16,17)
InChIKeyOTFKERFGDXKFDO-UHFFFAOYSA-N
XLogP2.24
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol (CID 91153943) is 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol is Cc1nc(N)nc(NC2CCC(C)(O)CC2)c1Br.
What is the InChIKey of 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The InChIKey is OTFKERFGDXKFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-7-9(13)10(17-11(14)15-7)16-8-3-5-12(2,18)6-4-8/h8,18H,3-6H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol has a molecular weight of 315.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-bromo-6-methylpyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 91153943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).