trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine

C11H18N4S — CID 106973341

IUPACtrans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
SMILESCSc1cc(N[C@@H]2CCCC[C@H]2N)ncn1
InChIInChI=1S/C11H18N4S/c1-16-11-6-10(13-7-14-11)15-9-5-3-2-4-8(9)12/h6-9H,2-5,12H2,1H3,(H,13,14,15)/t8-,9-/m1/s1
InChIKeyBNVNKLOWLUATTB-RKDXNWHRSA-N
MW238.36 g/mol
LogP1.88
Rot. Bonds3

About trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine (PubChem CID 106973341) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
PubChem CID106973341
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Nametrans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
SMILESCSc1cc(N[C@@H]2CCCC[C@H]2N)ncn1
InChIInChI=1S/C11H18N4S/c1-16-11-6-10(13-7-14-11)15-9-5-3-2-4-8(9)12/h6-9H,2-5,12H2,1H3,(H,13,14,15)/t8-,9-/m1/s1
InChIKeyBNVNKLOWLUATTB-RKDXNWHRSA-N
XLogP1.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine (CID 106973341) is trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine is CSc1cc(N[C@@H]2CCCC[C@H]2N)ncn1.
What is the InChIKey of trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The InChIKey is BNVNKLOWLUATTB-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18N4S/c1-16-11-6-10(13-7-14-11)15-9-5-3-2-4-8(9)12/h6-9H,2-5,12H2,1H3,(H,13,14,15)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine has a molecular weight of 238.36 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 106973341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).