ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate

C19H28N2O4 — CID 146344455

IUPACethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCC(C(=O)OC(C)(C)C)CC2)ncc1C
InChIInChI=1S/C19H28N2O4/c1-6-24-18(23)15-12(2)11-20-16(21-15)13-7-9-14(10-8-13)17(22)25-19(3,4)5/h11,13-14H,6-10H2,1-5H3
InChIKeyCPESBMOUYAJXHX-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.58
Rot. Bonds4

About ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate

ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate (PubChem CID 146344455) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate
PubChem CID146344455
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCC(C(=O)OC(C)(C)C)CC2)ncc1C
InChIInChI=1S/C19H28N2O4/c1-6-24-18(23)15-12(2)11-20-16(21-15)13-7-9-14(10-8-13)17(22)25-19(3,4)5/h11,13-14H,6-10H2,1-5H3
InChIKeyCPESBMOUYAJXHX-UHFFFAOYSA-N
XLogP3.58
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate (CID 146344455) is ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate is CCOC(=O)c1nc(C2CCC(C(=O)OC(C)(C)C)CC2)ncc1C.
What is the InChIKey of ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate?
The InChIKey is CPESBMOUYAJXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-6-24-18(23)15-12(2)11-20-16(21-15)13-7-9-14(10-8-13)17(22)25-19(3,4)5/h11,13-14H,6-10H2,1-5H3.
What are the key properties of ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate?
ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 146344455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).