methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate

C18H16ClN3O3 — CID 58220697

IUPACmethyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C18H16ClN3O3/c1-11-5-7-12(8-6-11)16-21-15(18(23)24-2)14(19)17(22-16)20-10-13-4-3-9-25-13/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyAMMLBBQXDVFAFN-UHFFFAOYSA-N
MW357.80 g/mol
LogP4.10
Rot. Bonds5

About methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate

methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate (PubChem CID 58220697) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate
PubChem CID58220697
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Namemethyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C18H16ClN3O3/c1-11-5-7-12(8-6-11)16-21-15(18(23)24-2)14(19)17(22-16)20-10-13-4-3-9-25-13/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyAMMLBBQXDVFAFN-UHFFFAOYSA-N
XLogP4.10
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate (CID 58220697) is methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C)cc2)nc(NCc2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate?
The InChIKey is AMMLBBQXDVFAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11-5-7-12(8-6-11)16-21-15(18(23)24-2)14(19)17(22-16)20-10-13-4-3-9-25-13/h3-9H,10H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate?
methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate has a molecular weight of 357.80 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methylphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 58220697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).