propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H23N3O5 — CID 21177722

IUPACpropan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2[N+](=O)[O-])NC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O5/c1-14(2)30-21(26)19-15(3)24(13-16-9-5-4-6-10-16)22(27)23-20(19)17-11-7-8-12-18(17)25(28)29/h4-12,14,20H,13H2,1-3H3,(H,23,27)
InChIKeyTZONIJBLKHOEKD-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.09
Rot. Bonds6

About propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 21177722) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID21177722
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namepropan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2[N+](=O)[O-])NC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O5/c1-14(2)30-21(26)19-15(3)24(13-16-9-5-4-6-10-16)22(27)23-20(19)17-11-7-8-12-18(17)25(28)29/h4-12,14,20H,13H2,1-3H3,(H,23,27)
InChIKeyTZONIJBLKHOEKD-UHFFFAOYSA-N
XLogP4.09
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 722621
propan-2-yl (6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2304044
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263
ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 55834060
ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461681
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177822
2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1267946
ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 21177722) is propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2[N+](=O)[O-])NC(=O)N1Cc1ccccc1.
What is the InChIKey of propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is TZONIJBLKHOEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14(2)30-21(26)19-15(3)24(13-16-9-5-4-6-10-16)22(27)23-20(19)17-11-7-8-12-18(17)25(28)29/h4-12,14,20H,13H2,1-3H3,(H,23,27).
What are the key properties of propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 21177722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).