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

C17H13ClFN3O3 — CID 58220812

IUPACmethyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)cc2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C17H13ClFN3O3/c1-24-17(23)14-13(18)16(20-9-12-3-2-8-25-12)22-15(21-14)10-4-6-11(19)7-5-10/h2-8H,9H2,1H3,(H,20,21,22)
InChIKeyXSURVLBRGMIDIS-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.93
Rot. Bonds5

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

methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 58220812) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID58220812
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Namemethyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)cc2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C17H13ClFN3O3/c1-24-17(23)14-13(18)16(20-9-12-3-2-8-25-12)22-15(21-14)10-4-6-11(19)7-5-10/h2-8H,9H2,1H3,(H,20,21,22)
InChIKeyXSURVLBRGMIDIS-UHFFFAOYSA-N
XLogP3.93
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 58220812) is methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(F)cc2)nc(NCc2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is XSURVLBRGMIDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c1-24-17(23)14-13(18)16(20-9-12-3-2-8-25-12)22-15(21-14)10-4-6-11(19)7-5-10/h2-8H,9H2,1H3,(H,20,21,22).
What are the key properties of methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 361.76 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(4-fluorophenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 58220812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).