1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide

C12H20BrN5O2S — CID 126609165

IUPAC1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(Nc2nc(N)ncc2Br)CC1
InChIInChI=1S/C12H20BrN5O2S/c1-15-21(19,20)7-8-2-4-9(5-3-8)17-11-10(13)6-16-12(14)18-11/h6,8-9,15H,2-5,7H2,1H3,(H3,14,16,17,18)
InChIKeyMJYDLGRWHNLODE-UHFFFAOYSA-N
MW378.30 g/mol
LogP1.34
Rot. Bonds5

About 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide

1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 126609165) has the molecular formula C12H20BrN5O2S and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID126609165
Molecular FormulaC12H20BrN5O2S
Molecular Weight378.30 g/mol
Exact Mass377.05
IUPAC Name1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(Nc2nc(N)ncc2Br)CC1
InChIInChI=1S/C12H20BrN5O2S/c1-15-21(19,20)7-8-2-4-9(5-3-8)17-11-10(13)6-16-12(14)18-11/h6,8-9,15H,2-5,7H2,1H3,(H3,14,16,17,18)
InChIKeyMJYDLGRWHNLODE-UHFFFAOYSA-N
XLogP1.34
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide (CID 126609165) is 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide is CNS(=O)(=O)CC1CCC(Nc2nc(N)ncc2Br)CC1.
What is the InChIKey of 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is MJYDLGRWHNLODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5O2S/c1-15-21(19,20)7-8-2-4-9(5-3-8)17-11-10(13)6-16-12(14)18-11/h6,8-9,15H,2-5,7H2,1H3,(H3,14,16,17,18).
What are the key properties of 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide?
1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 378.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 126609165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).