(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).