methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate

C20H18Cl3N5O4 — CID 157406349

IUPACmethyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)nc(N)c1Cl.COC(=O)c1nc(Cl)nc(C)c1Cl
InChIInChI=1S/C13H12ClN3O2.C7H6Cl2N2O2/c1-7-3-5-8(6-4-7)12-16-10(13(18)19-2)9(14)11(15)17-12;1-3-4(8)5(6(12)13-2)11-7(9)10-3/h3-6H,1-2H3,(H2,15,16,17);1-2H3
InChIKeyBNTIEOWHRUUVIS-UHFFFAOYSA-N
MW498.75 g/mol
LogP4.35
Rot. Bonds3

About methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate

methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate (PubChem CID 157406349) has the molecular formula C20H18Cl3N5O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate
PubChem CID157406349
Molecular FormulaC20H18Cl3N5O4
Molecular Weight498.75 g/mol
Exact Mass497.04
IUPAC Namemethyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)nc(N)c1Cl.COC(=O)c1nc(Cl)nc(C)c1Cl
InChIInChI=1S/C13H12ClN3O2.C7H6Cl2N2O2/c1-7-3-5-8(6-4-7)12-16-10(13(18)19-2)9(14)11(15)17-12;1-3-4(8)5(6(12)13-2)11-7(9)10-3/h3-6H,1-2H3,(H2,15,16,17);1-2H3
InChIKeyBNTIEOWHRUUVIS-UHFFFAOYSA-N
XLogP4.35
TPSA130.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.75
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 6-amino-5-chloro-2-(2-methoxypyrimidin-5-yl)pyrimidine-4-carboxylate
CID 67221322
methyl 6-amino-5-chloro-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxylate
CID 58291728
methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate
CID 163934014
methyl 6-amino-2-(4-bromophenyl)-5-hydroxypyrimidine-4-carboxylate
CID 137484732
methyl 6-amino-5-chloro-2-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylate
CID 58291743
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
CID 122204693
methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
CID 66779158
methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate
CID 66778193
methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
CID 86668297
methyl 4-amino-3-chloro-6-(3,4-dimethylphenyl)pyridine-2-carboxylate
CID 22677522
methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate
CID 123230715
methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate
CID 134087447

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate (CID 157406349) is methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C)cc2)nc(N)c1Cl.COC(=O)c1nc(Cl)nc(C)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate?
The InChIKey is BNTIEOWHRUUVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2.C7H6Cl2N2O2/c1-7-3-5-8(6-4-7)12-16-10(13(18)19-2)9(14)11(15)17-12;1-3-4(8)5(6(12)13-2)11-7(9)10-3/h3-6H,1-2H3,(H2,15,16,17);1-2H3.
What are the key properties of methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate has a molecular weight of 498.75 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 157406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).