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

C20H15Cl3FN3O3 — CID 146267426

IUPAC(4-chloro-2-methylphenyl)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(Cl)cc3C)n2)c1F
InChIInChI=1S/C20H15Cl3FN3O3/c1-9-7-11(21)4-3-10(9)8-30-20(28)16-14(23)18(25)27-19(26-16)12-5-6-13(22)17(29-2)15(12)24/h3-7H,8H2,1-2H3,(H2,25,26,27)
InChIKeyLPTPZZFCVXFNCQ-UHFFFAOYSA-N
MW470.72 g/mol
LogP5.50
Rot. Bonds5

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

(4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate (PubChem CID 146267426) has the molecular formula C20H15Cl3FN3O3 and a molecular weight of 470.72 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
PubChem CID146267426
Molecular FormulaC20H15Cl3FN3O3
Molecular Weight470.72 g/mol
Exact Mass469.02
IUPAC Name(4-chloro-2-methylphenyl)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(Cl)cc3C)n2)c1F
InChIInChI=1S/C20H15Cl3FN3O3/c1-9-7-11(21)4-3-10(9)8-30-20(28)16-14(23)18(25)27-19(26-16)12-5-6-13(22)17(29-2)15(12)24/h3-7H,8H2,1-2H3,(H2,25,26,27)
InChIKeyLPTPZZFCVXFNCQ-UHFFFAOYSA-N
XLogP5.50
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146267550
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
naphthalen-1-ylmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 146267452
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
methyl 3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-4-methylpyridine-2-carboxylate
CID 138549772
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
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
[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
CID 88857410

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The IUPAC name of (4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate (CID 146267426) is (4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for (4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for (4-chloro-2-methylphenyl)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(Cl)cc3C)n2)c1F.
What is the InChIKey of (4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
The InChIKey is LPTPZZFCVXFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3FN3O3/c1-9-7-11(21)4-3-10(9)8-30-20(28)16-14(23)18(25)27-19(26-16)12-5-6-13(22)17(29-2)15(12)24/h3-7H,8H2,1-2H3,(H2,25,26,27).
What are the key properties of (4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate?
(4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate has a molecular weight of 470.72 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 146267426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).