cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine

C11H17ClN4 — CID 97165306

IUPACcis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1NCc1ccnc(Cl)n1
InChIInChI=1S/C11H17ClN4/c12-11-14-6-5-8(16-11)7-15-10-4-2-1-3-9(10)13/h5-6,9-10,15H,1-4,7,13H2/t9-,10+/m1/s1
InChIKeyLOHCYXOLSPQMPU-ZJUUUORDSA-N
MW240.74 g/mol
LogP1.49
Rot. Bonds3

About cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine

cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine (PubChem CID 97165306) has the molecular formula C11H17ClN4 and a molecular weight of 240.74 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine
PubChem CID97165306
Molecular FormulaC11H17ClN4
Molecular Weight240.74 g/mol
Exact Mass240.11
IUPAC Namecis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1NCc1ccnc(Cl)n1
InChIInChI=1S/C11H17ClN4/c12-11-14-6-5-8(16-11)7-15-10-4-2-1-3-9(10)13/h5-6,9-10,15H,1-4,7,13H2/t9-,10+/m1/s1
InChIKeyLOHCYXOLSPQMPU-ZJUUUORDSA-N
XLogP1.49
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.74
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-N-(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine
CID 97168885
trans-(1R,2R)-2-N-[(3-chloropyrazin-2-yl)methyl]cyclohexane-1,2-diamine
CID 97165309
(3R)-N-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-amine;hydrochloride
CID 71640488
(3R)-N-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-3-amine
CID 71640491
trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride
CID 139241263
1-N-[(4-chlorophenyl)methyl]cyclopentane-1,2-diamine
CID 115117343
1-N-methyl-2-N-[(2-phosphanylpyrimidin-4-yl)methyl]cyclohexane-1,2-diamine
CID 170325251
2-cyclohexyl-N-[(2-methylpyrimidin-4-yl)methyl]cyclohexan-1-amine
CID 60962281
cis-(1S,2R)-2-N-(furan-2-ylmethyl)cyclohexane-1,2-diamine
CID 124676095
trans-(1R,2R)-2-[(2-methylpyrimidin-4-yl)methylamino]cyclopentan-1-ol
CID 93444311
2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile
CID 62741149
2-chloro-4-[(2-chloropyrimidin-4-yl)methyl]pyrimidine
CID 167592887

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine (CID 97165306) is cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@@H]1NCc1ccnc(Cl)n1.
What is the InChIKey of cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine?
The InChIKey is LOHCYXOLSPQMPU-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H17ClN4/c12-11-14-6-5-8(16-11)7-15-10-4-2-1-3-9(10)13/h5-6,9-10,15H,1-4,7,13H2/t9-,10+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine has a molecular weight of 240.74 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-[(2-chloropyrimidin-4-yl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 97165306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).