cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate

C17H19N3O4 — CID 54373588

IUPACcyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate
SMILESCC1=NC(C)N=C(c2ccccc2[N+](=O)[O-])C1C(=O)OCC1CC1
InChIInChI=1S/C17H19N3O4/c1-10-15(17(21)24-9-12-7-8-12)16(19-11(2)18-10)13-5-3-4-6-14(13)20(22)23/h3-6,11-12,15H,7-9H2,1-2H3
InChIKeyUUXVMVWSODGXII-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.77
Rot. Bonds5

About cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate

cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate (PubChem CID 54373588) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate
PubChem CID54373588
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namecyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate
SMILESCC1=NC(C)N=C(c2ccccc2[N+](=O)[O-])C1C(=O)OCC1CC1
InChIInChI=1S/C17H19N3O4/c1-10-15(17(21)24-9-12-7-8-12)16(19-11(2)18-10)13-5-3-4-6-14(13)20(22)23/h3-6,11-12,15H,7-9H2,1-2H3
InChIKeyUUXVMVWSODGXII-UHFFFAOYSA-N
XLogP2.77
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
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

[2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
CID 102202223
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate
CID 68516274
cyclopropylmethyl 3-chloro-4-nitrobenzoate
CID 82786874
ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
CID 2845409
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate
CID 11266235
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
CID 54507629
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
2-(2-nitrophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190548

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate (CID 54373588) is cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate is CC1=NC(C)N=C(c2ccccc2[N+](=O)[O-])C1C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate?
The InChIKey is UUXVMVWSODGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10-15(17(21)24-9-12-7-8-12)16(19-11(2)18-10)13-5-3-4-6-14(13)20(22)23/h3-6,11-12,15H,7-9H2,1-2H3.
What are the key properties of cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate?
cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 54373588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).