ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C20H20N4O6 — CID 97182765

IUPACethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O6/c1-3-30-20(25)17-12(2)21-19(14-7-5-9-16(11-14)24(28)29)22-18(17)13-6-4-8-15(10-13)23(26)27/h4-11,18-19,21-22H,3H2,1-2H3/t18-,19-/m0/s1
InChIKeyLYSZPSRFMMSDIP-OALUTQOASA-N
MW412.40 g/mol
LogP3.27
Rot. Bonds6

About ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate (PubChem CID 97182765) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
PubChem CID97182765
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Nameethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O6/c1-3-30-20(25)17-12(2)21-19(14-7-5-9-16(11-14)24(28)29)22-18(17)13-6-4-8-15(10-13)23(26)27/h4-11,18-19,21-22H,3H2,1-2H3/t18-,19-/m0/s1
InChIKeyLYSZPSRFMMSDIP-OALUTQOASA-N
XLogP3.27
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CID 97182765) is ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The InChIKey is LYSZPSRFMMSDIP-OALUTQOASA-N. The full InChI is InChI=1S/C20H20N4O6/c1-3-30-20(25)17-12(2)21-19(14-7-5-9-16(11-14)24(28)29)22-18(17)13-6-4-8-15(10-13)23(26)27/h4-11,18-19,21-22H,3H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 97182765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).