4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol

C17H22N4OS — CID 72889080

IUPAC4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESNc1cc(NC2CCC(O)CC2)nc(SCc2ccccc2)n1
InChIInChI=1S/C17H22N4OS/c18-15-10-16(19-13-6-8-14(22)9-7-13)21-17(20-15)23-11-12-4-2-1-3-5-12/h1-5,10,13-14,22H,6-9,11H2,(H3,18,19,20,21)
InChIKeyWDIITSIURJPZKN-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.07
Rot. Bonds5

About 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol

4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 72889080) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol
PubChem CID72889080
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESNc1cc(NC2CCC(O)CC2)nc(SCc2ccccc2)n1
InChIInChI=1S/C17H22N4OS/c18-15-10-16(19-13-6-8-14(22)9-7-13)21-17(20-15)23-11-12-4-2-1-3-5-12/h1-5,10,13-14,22H,6-9,11H2,(H3,18,19,20,21)
InChIKeyWDIITSIURJPZKN-UHFFFAOYSA-N
XLogP3.07
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol (CID 72889080) is 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol is Nc1cc(NC2CCC(O)CC2)nc(SCc2ccccc2)n1.
What is the InChIKey of 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is WDIITSIURJPZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c18-15-10-16(19-13-6-8-14(22)9-7-13)21-17(20-15)23-11-12-4-2-1-3-5-12/h1-5,10,13-14,22H,6-9,11H2,(H3,18,19,20,21).
What are the key properties of 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol?
4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 330.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-benzylsulfanylpyrimidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 72889080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).