propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate

C19H23N3O5 — CID 57114289

IUPACpropan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate
SMILESC=CCN1C(OC)=NC(c2cccc([N+](=O)[O-])c2)=C(C(=O)OC(C)C)C1C
InChIInChI=1S/C19H23N3O5/c1-6-10-21-13(4)16(18(23)27-12(2)3)17(20-19(21)26-5)14-8-7-9-15(11-14)22(24)25/h6-9,11-13H,1,10H2,2-5H3
InChIKeyFUTPPPVLEHJZBA-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.15
Rot. Bonds6

About propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate

propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate (PubChem CID 57114289) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate
PubChem CID57114289
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namepropan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate
SMILESC=CCN1C(OC)=NC(c2cccc([N+](=O)[O-])c2)=C(C(=O)OC(C)C)C1C
InChIInChI=1S/C19H23N3O5/c1-6-10-21-13(4)16(18(23)27-12(2)3)17(20-19(21)26-5)14-8-7-9-15(11-14)22(24)25/h6-9,11-13H,1,10H2,2-5H3
InChIKeyFUTPPPVLEHJZBA-UHFFFAOYSA-N
XLogP3.15
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate
CID 142994088
propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate
CID 110273630
2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid
CID 70457649
dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5224023
2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
CID 101187120
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
5-O-(2-methoxy-2-oxoethyl) 3-O-propan-2-yl 2-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 91748590
2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 10316994
2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 46144981
3-O-[6-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxy]hexyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13240304
1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine
CID 139939427

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate (CID 57114289) is propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate is C=CCN1C(OC)=NC(c2cccc([N+](=O)[O-])c2)=C(C(=O)OC(C)C)C1C.
What is the InChIKey of propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate?
The InChIKey is FUTPPPVLEHJZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-6-10-21-13(4)16(18(23)27-12(2)3)17(20-19(21)26-5)14-8-7-9-15(11-14)22(24)25/h6-9,11-13H,1,10H2,2-5H3.
What are the key properties of propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate?
propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57114289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).