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

C11H17ClN4 — CID 97162846

IUPACtrans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine
SMILESCc1cc(N[C@H]2CCCC[C@@H]2N)nc(Cl)n1
InChIInChI=1S/C11H17ClN4/c1-7-6-10(16-11(12)14-7)15-9-5-3-2-4-8(9)13/h6,8-9H,2-5,13H2,1H3,(H,14,15,16)/t8-,9-/m0/s1
InChIKeyKTWYUVZZNUIAEI-IUCAKERBSA-N
MW240.74 g/mol
LogP2.12
Rot. Bonds2

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

trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine (PubChem CID 97162846) has the molecular formula C11H17ClN4 and a molecular weight of 240.74 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine
PubChem CID97162846
Molecular FormulaC11H17ClN4
Molecular Weight240.74 g/mol
Exact Mass240.11
IUPAC Nametrans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine
SMILESCc1cc(N[C@H]2CCCC[C@@H]2N)nc(Cl)n1
InChIInChI=1S/C11H17ClN4/c1-7-6-10(16-11(12)14-7)15-9-5-3-2-4-8(9)13/h6,8-9H,2-5,13H2,1H3,(H,14,15,16)/t8-,9-/m0/s1
InChIKeyKTWYUVZZNUIAEI-IUCAKERBSA-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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Related Compounds

2-chloro-N-cyclooctyl-6-methylpyrimidin-4-amine
CID 62477966
trans-(1R,2R)-2-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1,2-diamine
CID 97162819
2-chloro-6-methyl-N-(2-methylcyclopropyl)pyrimidin-4-amine
CID 62483436
2-chloro-N-cyclopropyl-6-methylpyrimidin-4-amine
CID 53346646
cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
CID 97164944
2-chloro-6-methyl-N-piperidin-4-ylpyrimidin-4-amine
CID 59210366
1-N-(5-bromo-6-methyl-2-pyridinyl)cycloheptane-1,2-diamine
CID 114046704
trans-(1R,2R)-2-N-(2-methylquinolin-4-yl)cyclohexane-1,2-diamine
CID 93453736
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-dimethylpyridine-3-carbonitrile
CID 93453724
4-N-(2-ethylcyclohexyl)-6-methylpyrimidine-2,4-diamine
CID 112727442
2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 64911292
(2-chloro-6-methylpyrimidin-4-yl)hydrazine
CID 12581786

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine (CID 97162846) is trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine is Cc1cc(N[C@H]2CCCC[C@@H]2N)nc(Cl)n1.
What is the InChIKey of trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine?
The InChIKey is KTWYUVZZNUIAEI-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17ClN4/c1-7-6-10(16-11(12)14-7)15-9-5-3-2-4-8(9)13/h6,8-9H,2-5,13H2,1H3,(H,14,15,16)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine?
trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-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-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 97162846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).