methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate

C12H17ClN4O2 — CID 139295528

IUPACmethyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(Nc2ncnc(Cl)c2N)C1
InChIInChI=1S/C12H17ClN4O2/c1-19-12(18)7-3-2-4-8(5-7)17-11-9(14)10(13)15-6-16-11/h6-8H,2-5,14H2,1H3,(H,15,16,17)
InChIKeyIHOWKPJHBTZHSI-UHFFFAOYSA-N
MW284.75 g/mol
LogP1.86
Rot. Bonds3

About methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate

methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate (PubChem CID 139295528) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
PubChem CID139295528
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Namemethyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(Nc2ncnc(Cl)c2N)C1
InChIInChI=1S/C12H17ClN4O2/c1-19-12(18)7-3-2-4-8(5-7)17-11-9(14)10(13)15-6-16-11/h6-8H,2-5,14H2,1H3,(H,15,16,17)
InChIKeyIHOWKPJHBTZHSI-UHFFFAOYSA-N
XLogP1.86
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate (CID 139295528) is methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCCC(Nc2ncnc(Cl)c2N)C1.
What is the InChIKey of methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is IHOWKPJHBTZHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-19-12(18)7-3-2-4-8(5-7)17-11-9(14)10(13)15-6-16-11/h6-8H,2-5,14H2,1H3,(H,15,16,17).
What are the key properties of methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 284.75 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 139295528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).