methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate

C14H19ClN2O3 — CID 129088608

IUPACmethyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CO)CCC(c2cc(C)nc(Cl)n2)CC1
InChIInChI=1S/C14H19ClN2O3/c1-9-7-11(17-13(15)16-9)10-3-5-14(8-18,6-4-10)12(19)20-2/h7,10,18H,3-6,8H2,1-2H3
InChIKeyCDVONBACWGJEJO-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.25
Rot. Bonds3

About methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate

methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 129088608) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID129088608
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CO)CCC(c2cc(C)nc(Cl)n2)CC1
InChIInChI=1S/C14H19ClN2O3/c1-9-7-11(17-13(15)16-9)10-3-5-14(8-18,6-4-10)12(19)20-2/h7,10,18H,3-6,8H2,1-2H3
InChIKeyCDVONBACWGJEJO-UHFFFAOYSA-N
XLogP2.25
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate (CID 129088608) is methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate is COC(=O)C1(CO)CCC(c2cc(C)nc(Cl)n2)CC1.
What is the InChIKey of methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is CDVONBACWGJEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9-7-11(17-13(15)16-9)10-3-5-14(8-18,6-4-10)12(19)20-2/h7,10,18H,3-6,8H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate?
methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 129088608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).