methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H21ClN2O4 — CID 8862860

IUPACmethyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O4/c1-13-18(20(25)27-3)19(23-21(26)24(13)2)15-6-10-17(11-7-15)28-12-14-4-8-16(22)9-5-14/h4-11,19H,12H2,1-3H3,(H,23,26)/t19-/m1/s1
InChIKeyOVOIMJWAZFRGII-LJQANCHMSA-N
MW400.86 g/mol
LogP4.06
Rot. Bonds5

About methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8862860) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8862860
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namemethyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O4/c1-13-18(20(25)27-3)19(23-21(26)24(13)2)15-6-10-17(11-7-15)28-12-14-4-8-16(22)9-5-14/h4-11,19H,12H2,1-3H3,(H,23,26)/t19-/m1/s1
InChIKeyOVOIMJWAZFRGII-LJQANCHMSA-N
XLogP4.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
methyl (6S)-6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 803222
methyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 84840912
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288
2-ethoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 2260528
methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
methyl 6-methyl-4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845029
2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 7034952
methyl (6R)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 40699241
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541484
methyl (6R)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098478

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 8862860) is methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OVOIMJWAZFRGII-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-13-18(20(25)27-3)19(23-21(26)24(13)2)15-6-10-17(11-7-15)28-12-14-4-8-16(22)9-5-14/h4-11,19H,12H2,1-3H3,(H,23,26)/t19-/m1/s1.
What are the key properties of methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8862860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).