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

C11H17ClN4 — CID 97162819

IUPACtrans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine
SMILESCc1cc(Cl)nc(N[C@@H]2CCCC[C@H]2N)n1
InChIInChI=1S/C11H17ClN4/c1-7-6-10(12)16-11(14-7)15-9-5-3-2-4-8(9)13/h6,8-9H,2-5,13H2,1H3,(H,14,15,16)/t8-,9-/m1/s1
InChIKeyVAYSACOMRISDFR-RKDXNWHRSA-N
MW240.74 g/mol
LogP2.12
Rot. Bonds2

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

trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine (PubChem CID 97162819) has the molecular formula C11H17ClN4 and a molecular weight of 240.74 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine
PubChem CID97162819
Molecular FormulaC11H17ClN4
Molecular Weight240.74 g/mol
Exact Mass240.11
IUPAC Nametrans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine
SMILESCc1cc(Cl)nc(N[C@@H]2CCCC[C@H]2N)n1
InChIInChI=1S/C11H17ClN4/c1-7-6-10(12)16-11(14-7)15-9-5-3-2-4-8(9)13/h6,8-9H,2-5,13H2,1H3,(H,14,15,16)/t8-,9-/m1/s1
InChIKeyVAYSACOMRISDFR-RKDXNWHRSA-N
XLogP2.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine (CID 97162819) is trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine is Cc1cc(Cl)nc(N[C@@H]2CCCC[C@H]2N)n1.
What is the InChIKey of trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine?
The InChIKey is VAYSACOMRISDFR-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H17ClN4/c1-7-6-10(12)16-11(14-7)15-9-5-3-2-4-8(9)13/h6,8-9H,2-5,13H2,1H3,(H,14,15,16)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine has a molecular weight of 240.74 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 97162819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).