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

C12H21N5O2S — CID 126609157

IUPAC1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(Nc2ccnc(N)n2)CC1
InChIInChI=1S/C12H21N5O2S/c1-14-20(18,19)8-9-2-4-10(5-3-9)16-11-6-7-15-12(13)17-11/h6-7,9-10,14H,2-5,8H2,1H3,(H3,13,15,16,17)
InChIKeySMMFWGCFMYCWBR-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.58
Rot. Bonds5

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

1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 126609157) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID126609157
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(Nc2ccnc(N)n2)CC1
InChIInChI=1S/C12H21N5O2S/c1-14-20(18,19)8-9-2-4-10(5-3-9)16-11-6-7-15-12(13)17-11/h6-7,9-10,14H,2-5,8H2,1H3,(H3,13,15,16,17)
InChIKeySMMFWGCFMYCWBR-UHFFFAOYSA-N
XLogP0.58
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide (CID 126609157) is 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide is CNS(=O)(=O)CC1CCC(Nc2ccnc(N)n2)CC1.
What is the InChIKey of 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is SMMFWGCFMYCWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-14-20(18,19)8-9-2-4-10(5-3-9)16-11-6-7-15-12(13)17-11/h6-7,9-10,14H,2-5,8H2,1H3,(H3,13,15,16,17).
What are the key properties of 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide?
1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-aminopyrimidin-4-yl)amino]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 126609157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).