[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate

C20H15BrClFN4O3 — CID 146293256

IUPAC[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(N)c(Br)c(C(=O)O/N=C(\C)c3ccccc3)n2)c1F
InChIInChI=1S/C20H15BrClFN4O3/c1-10(11-6-4-3-5-7-11)27-30-20(28)16-14(21)18(24)26-19(25-16)12-8-9-13(22)17(29-2)15(12)23/h3-9H,1-2H3,(H2,24,25,26)/b27-10+
InChIKeySLGBFKRUPHMVMS-YPXUMCKCSA-N
MW493.72 g/mol
LogP4.87
Rot. Bonds5

About [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate

[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate (PubChem CID 146293256) has the molecular formula C20H15BrClFN4O3 and a molecular weight of 493.72 g/mol. Its IUPAC name is [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
PubChem CID146293256
Molecular FormulaC20H15BrClFN4O3
Molecular Weight493.72 g/mol
Exact Mass492.00
IUPAC Name[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(N)c(Br)c(C(=O)O/N=C(\C)c3ccccc3)n2)c1F
InChIInChI=1S/C20H15BrClFN4O3/c1-10(11-6-4-3-5-7-11)27-30-20(28)16-14(21)18(24)26-19(25-16)12-8-9-13(22)17(29-2)15(12)23/h3-9H,1-2H3,(H2,24,25,26)/b27-10+
InChIKeySLGBFKRUPHMVMS-YPXUMCKCSA-N
XLogP4.87
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.72
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 86664731
(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146267550
(4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146267426
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate
CID 67109467
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
6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine
CID 59126930
1-chloro-4-(4-chloro-2-fluoro-3-methoxyphenyl)-3-fluoro-2-methoxybenzene
CID 122700549
6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 90440318
6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
CID 67048731

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The IUPAC name of [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate (CID 146293256) is [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate is COc1c(Cl)ccc(-c2nc(N)c(Br)c(C(=O)O/N=C(\C)c3ccccc3)n2)c1F.
What is the InChIKey of [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The InChIKey is SLGBFKRUPHMVMS-YPXUMCKCSA-N. The full InChI is InChI=1S/C20H15BrClFN4O3/c1-10(11-6-4-3-5-7-11)27-30-20(28)16-14(21)18(24)26-19(25-16)12-8-9-13(22)17(29-2)15(12)23/h3-9H,1-2H3,(H2,24,25,26)/b27-10+.
What are the key properties of [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate has a molecular weight of 493.72 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 146293256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).