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

C13H23N5O2S — CID 126609160

IUPAC1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ccnc(N)n2)CC1
InChIInChI=1S/C13H23N5O2S/c1-15-21(19,20)9-10-3-5-11(6-4-10)18(2)12-7-8-16-13(14)17-12/h7-8,10-11,15H,3-6,9H2,1-2H3,(H2,14,16,17)
InChIKeyDVYBCXQKDWNKJR-UHFFFAOYSA-N
MW313.43 g/mol
LogP0.60
Rot. Bonds5

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

1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 126609160) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID126609160
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ccnc(N)n2)CC1
InChIInChI=1S/C13H23N5O2S/c1-15-21(19,20)9-10-3-5-11(6-4-10)18(2)12-7-8-16-13(14)17-12/h7-8,10-11,15H,3-6,9H2,1-2H3,(H2,14,16,17)
InChIKeyDVYBCXQKDWNKJR-UHFFFAOYSA-N
XLogP0.60
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide (CID 126609160) is 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide is CNS(=O)(=O)CC1CCC(N(C)c2ccnc(N)n2)CC1.
What is the InChIKey of 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is DVYBCXQKDWNKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-15-21(19,20)9-10-3-5-11(6-4-10)18(2)12-7-8-16-13(14)17-12/h7-8,10-11,15H,3-6,9H2,1-2H3,(H2,14,16,17).
What are the key properties of 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 313.43 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 126609160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).