cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine

C12H18ClFN4 — CID 146531070

IUPACcis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine
SMILESCN[C@H]1CCC[C@@H](Nc2nc(Cl)nc(C)c2F)C1
InChIInChI=1S/C12H18ClFN4/c1-7-10(14)11(18-12(13)16-7)17-9-5-3-4-8(6-9)15-2/h8-9,15H,3-6H2,1-2H3,(H,16,17,18)/t8-,9+/m0/s1
InChIKeyVOPFVAXSSVSXMW-DTWKUNHWSA-N
MW272.75 g/mol
LogP2.52
Rot. Bonds3

About cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine

cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine (PubChem CID 146531070) has the molecular formula C12H18ClFN4 and a molecular weight of 272.75 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine
PubChem CID146531070
Molecular FormulaC12H18ClFN4
Molecular Weight272.75 g/mol
Exact Mass272.12
IUPAC Namecis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine
SMILESCN[C@H]1CCC[C@@H](Nc2nc(Cl)nc(C)c2F)C1
InChIInChI=1S/C12H18ClFN4/c1-7-10(14)11(18-12(13)16-7)17-9-5-3-4-8(6-9)15-2/h8-9,15H,3-6H2,1-2H3,(H,16,17,18)/t8-,9+/m0/s1
InChIKeyVOPFVAXSSVSXMW-DTWKUNHWSA-N
XLogP2.52
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine (CID 146531070) is cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine is CN[C@H]1CCC[C@@H](Nc2nc(Cl)nc(C)c2F)C1.
What is the InChIKey of cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine?
The InChIKey is VOPFVAXSSVSXMW-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18ClFN4/c1-7-10(14)11(18-12(13)16-7)17-9-5-3-4-8(6-9)15-2/h8-9,15H,3-6H2,1-2H3,(H,16,17,18)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine?
cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine has a molecular weight of 272.75 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-(2-chloro-5-fluoro-6-methylpyrimidin-4-yl)-3-N-methylcyclohexane-1,3-diamine is sourced from PubChem (CID 146531070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).