cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine

C11H17ClN4S — CID 97164944

IUPACcis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
SMILESCSc1nc(Cl)cc(N[C@H]2CCCC[C@H]2N)n1
InChIInChI=1S/C11H17ClN4S/c1-17-11-15-9(12)6-10(16-11)14-8-5-3-2-4-7(8)13/h6-8H,2-5,13H2,1H3,(H,14,15,16)/t7-,8+/m1/s1
InChIKeyASPJNMPZHJWZJV-SFYZADRCSA-N
MW272.81 g/mol
LogP2.53
Rot. Bonds3

About cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine

cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine (PubChem CID 97164944) has the molecular formula C11H17ClN4S and a molecular weight of 272.81 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
PubChem CID97164944
Molecular FormulaC11H17ClN4S
Molecular Weight272.81 g/mol
Exact Mass272.09
IUPAC Namecis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
SMILESCSc1nc(Cl)cc(N[C@H]2CCCC[C@H]2N)n1
InChIInChI=1S/C11H17ClN4S/c1-17-11-15-9(12)6-10(16-11)14-8-5-3-2-4-7(8)13/h6-8H,2-5,13H2,1H3,(H,14,15,16)/t7-,8+/m1/s1
InChIKeyASPJNMPZHJWZJV-SFYZADRCSA-N
XLogP2.53
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.81
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-(2,3-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545598
trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine
CID 97162846
6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
CID 80546831
trans-(1R,2R)-2-N-(6-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
CID 106973341
trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine
CID 97162819
6-chloro-2-methylsulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
CID 80546785
6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine
CID 80546981
1-N-(5-bromo-6-methyl-2-pyridinyl)cycloheptane-1,2-diamine
CID 114046704
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230
N-cyclohexyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80931790
cis-(1S,2R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 52840167
6-chloro-2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 71643190

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine (CID 97164944) is cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine is CSc1nc(Cl)cc(N[C@H]2CCCC[C@H]2N)n1.
What is the InChIKey of cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The InChIKey is ASPJNMPZHJWZJV-SFYZADRCSA-N. The full InChI is InChI=1S/C11H17ClN4S/c1-17-11-15-9(12)6-10(16-11)14-8-5-3-2-4-7(8)13/h6-8H,2-5,13H2,1H3,(H,14,15,16)/t7-,8+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine has a molecular weight of 272.81 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 97164944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).