methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate

C18H15Cl3N6O4 — CID 163859352

IUPACmethyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(-c2cccc(Cl)c2Cl)n1.COC(=O)c1cc(N)nc(Cl)n1
InChIInChI=1S/C12H9Cl2N3O2.C6H6ClN3O2/c1-19-12(18)8-5-9(15)17-11(16-8)6-3-2-4-7(13)10(6)14;1-12-5(11)3-2-4(8)10-6(7)9-3/h2-5H,1H3,(H2,15,16,17);2H,1H3,(H2,8,9,10)
InChIKeyPBCWJCABYXBQGM-UHFFFAOYSA-N
MW485.72 g/mol
LogP3.32
Rot. Bonds3

About methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate

methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate (PubChem CID 163859352) has the molecular formula C18H15Cl3N6O4 and a molecular weight of 485.72 g/mol. Its IUPAC name is methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate
PubChem CID163859352
Molecular FormulaC18H15Cl3N6O4
Molecular Weight485.72 g/mol
Exact Mass484.02
IUPAC Namemethyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(-c2cccc(Cl)c2Cl)n1.COC(=O)c1cc(N)nc(Cl)n1
InChIInChI=1S/C12H9Cl2N3O2.C6H6ClN3O2/c1-19-12(18)8-5-9(15)17-11(16-8)6-3-2-4-7(13)10(6)14;1-12-5(11)3-2-4(8)10-6(7)9-3/h2-5H,1H3,(H2,15,16,17);2H,1H3,(H2,8,9,10)
InChIKeyPBCWJCABYXBQGM-UHFFFAOYSA-N
XLogP3.32
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(2,3-dichlorophenyl)-6-propylpyrimidin-4-amine
CID 62201749
6-(2,3-dichlorophenyl)-1,3,5-triazine-2,4-diamine
CID 12852436
6-amino-5-bromo-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 172722895
methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
CID 67960992
methyl 3-(2,3-dichlorophenyl)-1,2-oxazole-5-carboxylate
CID 920393
methyl 6-amino-4-phenylpyridine-2-carboxylate
CID 133098299
methyl 2-(2,3-dichlorophenyl)-4,5-difluorobenzoate
CID 119016274
dimethyl 8-chloroquinoline-2,4-dicarboxylate
CID 118171241
methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate
CID 116862374
methyl 3-amino-5-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 63398913
methyl 5-amino-6-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
CID 133087058
methyl 2-(2,3-dichlorophenyl)-4-fluorobenzoate
CID 134617679

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate (CID 163859352) is methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate is COC(=O)c1cc(N)nc(-c2cccc(Cl)c2Cl)n1.COC(=O)c1cc(N)nc(Cl)n1.
What is the InChIKey of methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate?
The InChIKey is PBCWJCABYXBQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2.C6H6ClN3O2/c1-19-12(18)8-5-9(15)17-11(16-8)6-3-2-4-7(13)10(6)14;1-12-5(11)3-2-4(8)10-6(7)9-3/h2-5H,1H3,(H2,15,16,17);2H,1H3,(H2,8,9,10).
What are the key properties of methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate?
methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate has a molecular weight of 485.72 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-chloropyrimidine-4-carboxylate;methyl 6-amino-2-(2,3-dichlorophenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 163859352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).