ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate

C20H19ClN4O5 — CID 51963139

IUPACethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN4O5/c1-3-30-19(26)17-12(2)24(11-13-5-4-8-22-10-13)20(27)23-18(17)14-6-7-15(21)16(9-14)25(28)29/h4-10,18H,3,11H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyKDPKHGDUWCWZSW-GOSISDBHSA-N
MW430.85 g/mol
LogP3.75
Rot. Bonds6

About ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 51963139) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID51963139
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC Nameethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN4O5/c1-3-30-19(26)17-12(2)24(11-13-5-4-8-22-10-13)20(27)23-18(17)14-6-7-15(21)16(9-14)25(28)29/h4-10,18H,3,11H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyKDPKHGDUWCWZSW-GOSISDBHSA-N
XLogP3.75
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495
ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 9449592
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 55834060
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 23096104
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461681
ethyl 3-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 19656009

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (CID 51963139) is ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KDPKHGDUWCWZSW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19ClN4O5/c1-3-30-19(26)17-12(2)24(11-13-5-4-8-22-10-13)20(27)23-18(17)14-6-7-15(21)16(9-14)25(28)29/h4-10,18H,3,11H2,1-2H3,(H,23,27)/t18-/m1/s1.
What are the key properties of ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 430.85 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 51963139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).