methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate

C18H20N4O4 — CID 170080453

IUPACmethyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C2CCC(c3ncc(C(=O)OC)cn3)CC2)nc1
InChIInChI=1S/C18H20N4O4/c1-25-17(23)13-7-19-15(20-8-13)11-3-5-12(6-4-11)16-21-9-14(10-22-16)18(24)26-2/h7-12H,3-6H2,1-2H3
InChIKeyCJDAVOBDGSIWAR-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.28
Rot. Bonds4

About methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate

methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate (PubChem CID 170080453) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
PubChem CID170080453
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C2CCC(c3ncc(C(=O)OC)cn3)CC2)nc1
InChIInChI=1S/C18H20N4O4/c1-25-17(23)13-7-19-15(20-8-13)11-3-5-12(6-4-11)16-21-9-14(10-22-16)18(24)26-2/h7-12H,3-6H2,1-2H3
InChIKeyCJDAVOBDGSIWAR-UHFFFAOYSA-N
XLogP2.28
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate (CID 170080453) is methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate is COC(=O)c1cnc(C2CCC(c3ncc(C(=O)OC)cn3)CC2)nc1.
What is the InChIKey of methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate?
The InChIKey is CJDAVOBDGSIWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-25-17(23)13-7-19-15(20-8-13)11-3-5-12(6-4-11)16-21-9-14(10-22-16)18(24)26-2/h7-12H,3-6H2,1-2H3.
What are the key properties of methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate?
methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 170080453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).