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

C18H20N4O4 — CID 170080455

IUPACmethyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C2CCC(c3cnc(C(=O)OC)nc3)CC2)cn1
InChIInChI=1S/C18H20N4O4/c1-25-17(23)15-19-7-13(8-20-15)11-3-5-12(6-4-11)14-9-21-16(22-10-14)18(24)26-2/h7-12H,3-6H2,1-2H3
InChIKeyXHUKZJHWHAJGCO-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.28
Rot. Bonds4

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

methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate (PubChem CID 170080455) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate
PubChem CID170080455
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C2CCC(c3cnc(C(=O)OC)nc3)CC2)cn1
InChIInChI=1S/C18H20N4O4/c1-25-17(23)15-19-7-13(8-20-15)11-3-5-12(6-4-11)14-9-21-16(22-10-14)18(24)26-2/h7-12H,3-6H2,1-2H3
InChIKeyXHUKZJHWHAJGCO-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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Related Compounds

ethane;methyl 5-hydroxypyrimidine-2-carboxylate
CID 145316773
methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
CID 170080453
methyl 3-cyclopropyl-8-methylquinoline-6-carboxylate
CID 165133811
2-[(Z)-but-2-en-2-yl]-5-cyclopropylpyrimidine
CID 178072479
methyl 5-propylpyrimidine-2-carboxylate
CID 162961445
methyl 5-cyclopropyl-3-[(3-methoxycyclobutyl)amino]pyridine-2-carboxylate
CID 171482658
methyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrimidine-2-carboxylate
CID 171864430
methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate
CID 153344046
methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]pyrimidine-2-carboxylate
CID 171858316
methyl 5-cyclopropyl-3,4-dimethoxypyridine-2-carboxylate
CID 169292722
methyl 6-cyclopropyl-4-methylpyridine-3-carboxylate
CID 172915603
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate (CID 170080455) is methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate is COC(=O)c1ncc(C2CCC(c3cnc(C(=O)OC)nc3)CC2)cn1.
What is the InChIKey of methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate?
The InChIKey is XHUKZJHWHAJGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-25-17(23)15-19-7-13(8-20-15)11-3-5-12(6-4-11)14-9-21-16(22-10-14)18(24)26-2/h7-12H,3-6H2,1-2H3.
What are the key properties of methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate?
methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-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 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 170080455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).