(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate

C21H16Cl2FN3O5 — CID 146267550

IUPAC(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)OCc3ccc(OC(C)=O)cc3)n2)c1F
InChIInChI=1S/C21H16Cl2FN3O5/c1-10(28)32-12-5-3-11(4-6-12)9-31-21(29)17-15(23)19(25)27-20(26-17)13-7-8-14(22)18(30-2)16(13)24/h3-8H,9H2,1-2H3,(H2,25,26,27)
InChIKeyIWDNQPBKKMZCFJ-UHFFFAOYSA-N
MW480.28 g/mol
LogP4.46
Rot. Bonds6

About (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate

(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate (PubChem CID 146267550) has the molecular formula C21H16Cl2FN3O5 and a molecular weight of 480.28 g/mol. Its IUPAC name is (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
PubChem CID146267550
Molecular FormulaC21H16Cl2FN3O5
Molecular Weight480.28 g/mol
Exact Mass479.05
IUPAC Name(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)OCc3ccc(OC(C)=O)cc3)n2)c1F
InChIInChI=1S/C21H16Cl2FN3O5/c1-10(28)32-12-5-3-11(4-6-12)9-31-21(29)17-15(23)19(25)27-20(26-17)13-7-8-14(22)18(30-2)16(13)24/h3-8H,9H2,1-2H3,(H2,25,26,27)
InChIKeyIWDNQPBKKMZCFJ-UHFFFAOYSA-N
XLogP4.46
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146267426
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
CID 88857410
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
naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 146267452
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146293256
6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
CID 67048731
methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate
CID 67110467
6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine
CID 59126930
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4-chlorophenyl)methoxy]pyridine-2-carboxamide
CID 59471265

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The IUPAC name of (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate (CID 146267550) is (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate is COc1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)OCc3ccc(OC(C)=O)cc3)n2)c1F.
What is the InChIKey of (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The InChIKey is IWDNQPBKKMZCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O5/c1-10(28)32-12-5-3-11(4-6-12)9-31-21(29)17-15(23)19(25)27-20(26-17)13-7-8-14(22)18(30-2)16(13)24/h3-8H,9H2,1-2H3,(H2,25,26,27).
What are the key properties of (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate has a molecular weight of 480.28 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 146267550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).