methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate

C18H15Cl2N3O3 — CID 140564390

IUPACmethyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)c(Cl)c2)nc(N(C)c2ccco2)c1Cl
InChIInChI=1S/C18H15Cl2N3O3/c1-10-6-7-11(9-12(10)19)16-21-15(18(24)25-3)14(20)17(22-16)23(2)13-5-4-8-26-13/h4-9H,1-3H3
InChIKeyGHOILBCQPYXOCK-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.91
Rot. Bonds4

About methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate (PubChem CID 140564390) has the molecular formula C18H15Cl2N3O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
PubChem CID140564390
Molecular FormulaC18H15Cl2N3O3
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Namemethyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)c(Cl)c2)nc(N(C)c2ccco2)c1Cl
InChIInChI=1S/C18H15Cl2N3O3/c1-10-6-7-11(9-12(10)19)16-21-15(18(24)25-3)14(20)17(22-16)23(2)13-5-4-8-26-13/h4-9H,1-3H3
InChIKeyGHOILBCQPYXOCK-UHFFFAOYSA-N
XLogP4.91
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-chloro-2-(3,4-dimethylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
CID 140564385
methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
CID 67094489
methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
CID 174647272
methyl 5-chloro-2-(3-fluoro-4-methoxyphenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 67094420
methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methoxy-2-methylphenyl)pyrimidine-4-carboxylate
CID 67095104
methyl 5-[furan-2-yl(methyl)carbamoyl]thiophene-2-carboxylate
CID 67087275
methyl 4-amino-3-chloro-6-(3,4-dimethylphenyl)pyridine-2-carboxylate
CID 22677522
4,6-dichloro-2-(3-chloro-4-methylphenyl)-5-iodopyrimidine
CID 106818017
4,6-dichloro-2-(3-chloro-4-methylphenyl)-5-fluoropyrimidine
CID 106818033
methyl 2-chloro-5-(furan-2-yl)benzoate
CID 168524498
methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
CID 67218962
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
CID 122204693

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate (CID 140564390) is methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C)c(Cl)c2)nc(N(C)c2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The InChIKey is GHOILBCQPYXOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3/c1-10-6-7-11(9-12(10)19)16-21-15(18(24)25-3)14(20)17(22-16)23(2)13-5-4-8-26-13/h4-9H,1-3H3.
What are the key properties of methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate has a molecular weight of 392.24 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(3-chloro-4-methylphenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 140564390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).