methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate

C22H18ClFN4O5 — CID 67496186

IUPACmethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate
SMILESC=Cc1c(NCc2ccccc2[N+](=O)[O-])nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C22H18ClFN4O5/c1-4-13-18(22(29)33-3)26-21(14-9-10-15(23)19(32-2)17(14)24)27-20(13)25-11-12-7-5-6-8-16(12)28(30)31/h4-10H,1,11H2,2-3H3,(H,25,26,27)
InChIKeyQFYKRZXZYWNINC-UHFFFAOYSA-N
MW472.86 g/mol
LogP4.89
Rot. Bonds8

About methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate

methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 67496186) has the molecular formula C22H18ClFN4O5 and a molecular weight of 472.86 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID67496186
Molecular FormulaC22H18ClFN4O5
Molecular Weight472.86 g/mol
Exact Mass472.09
IUPAC Namemethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate
SMILESC=Cc1c(NCc2ccccc2[N+](=O)[O-])nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C22H18ClFN4O5/c1-4-13-18(22(29)33-3)26-21(14-9-10-15(23)19(32-2)17(14)24)27-20(13)25-11-12-7-5-6-8-16(12)28(30)31/h4-10H,1,11H2,2-3H3,(H,25,26,27)
InChIKeyQFYKRZXZYWNINC-UHFFFAOYSA-N
XLogP4.89
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
CID 87341303
benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 67496252
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate
CID 123588478
methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
CID 59432076
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate
CID 67109467
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate
CID 86668738
2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate
CID 160944574
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 58220919
3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine
CID 114156678

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate (CID 67496186) is methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate is C=Cc1c(NCc2ccccc2[N+](=O)[O-])nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is QFYKRZXZYWNINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O5/c1-4-13-18(22(29)33-3)26-21(14-9-10-15(23)19(32-2)17(14)24)27-20(13)25-11-12-7-5-6-8-16(12)28(30)31/h4-10H,1,11H2,2-3H3,(H,25,26,27).
What are the key properties of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate?
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 472.86 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 67496186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).