methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H17ClN2O6 — CID 1093045

IUPACmethyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)COc1ccc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C16H17ClN2O6/c1-8-13(15(21)24-3)14(19-16(22)18-8)10-6-9(17)4-5-11(10)25-7-12(20)23-2/h4-6,14H,7H2,1-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyQLTJORFOFDAVSP-AWEZNQCLSA-N
MW368.77 g/mol
LogP1.69
Rot. Bonds5

About methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1093045) has the molecular formula C16H17ClN2O6 and a molecular weight of 368.77 g/mol. Its IUPAC name is methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1093045
Molecular FormulaC16H17ClN2O6
Molecular Weight368.77 g/mol
Exact Mass368.08
IUPAC Namemethyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)COc1ccc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C16H17ClN2O6/c1-8-13(15(21)24-3)14(19-16(22)18-8)10-6-9(17)4-5-11(10)25-7-12(20)23-2/h4-6,14H,7H2,1-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyQLTJORFOFDAVSP-AWEZNQCLSA-N
XLogP1.69
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1093045) is methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)COc1ccc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC.
What is the InChIKey of methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QLTJORFOFDAVSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17ClN2O6/c1-8-13(15(21)24-3)14(19-16(22)18-8)10-6-9(17)4-5-11(10)25-7-12(20)23-2/h4-6,14H,7H2,1-3H3,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 368.77 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1093045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).