ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate

C22H33N3O5 — CID 142994088

IUPACethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate
SMILESCC.CCCCN1C(OC)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O5.C2H6/c1-6-7-11-22-18(15-9-8-10-16(12-15)23(25)26)17(19(24)28-13(2)3)14(4)21-20(22)27-5;1-2/h8-10,12-13,18H,6-7,11H2,1-5H3;1-2H3
InChIKeyWPCZRUDXMBYLMF-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.01
Rot. Bonds7

About ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate

ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate (PubChem CID 142994088) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate
PubChem CID142994088
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nameethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate
SMILESCC.CCCCN1C(OC)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O5.C2H6/c1-6-7-11-22-18(15-9-8-10-16(12-15)23(25)26)17(19(24)28-13(2)3)14(4)21-20(22)27-5;1-2/h8-10,12-13,18H,6-7,11H2,1-5H3;1-2H3
InChIKeyWPCZRUDXMBYLMF-UHFFFAOYSA-N
XLogP5.01
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11250220
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 46144981
propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11364681
propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11318519
propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11364867
1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 54307049
propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate
CID 57114289
propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11204189
propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126099723
propan-2-yl (4S)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801749
propan-2-yl (4R)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11371892

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate (CID 142994088) is ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate is CC.CCCCN1C(OC)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate?
The InChIKey is WPCZRUDXMBYLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5.C2H6/c1-6-7-11-22-18(15-9-8-10-16(12-15)23(25)26)17(19(24)28-13(2)3)14(4)21-20(22)27-5;1-2/h8-10,12-13,18H,6-7,11H2,1-5H3;1-2H3.
What are the key properties of ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate?
ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 142994088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).