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

C19H16Cl2FN3O4 — CID 174647272

IUPACmethyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)c(OC)c2F)nc(N(C)c2ccco2)c1Cl
InChIInChI=1S/C19H16Cl2FN3O4/c1-25(13-5-4-8-29-13)18-14(21)16(19(26)28-3)23-12(24-18)9-10-6-7-11(20)17(27-2)15(10)22/h4-8H,9H2,1-3H3
InChIKeyDUYHRPIXPBUZFR-UHFFFAOYSA-N
MW440.26 g/mol
LogP4.67
Rot. Bonds6

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

methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate (PubChem CID 174647272) has the molecular formula C19H16Cl2FN3O4 and a molecular weight of 440.26 g/mol. Its IUPAC name is methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
PubChem CID174647272
Molecular FormulaC19H16Cl2FN3O4
Molecular Weight440.26 g/mol
Exact Mass439.05
IUPAC Namemethyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)c(OC)c2F)nc(N(C)c2ccco2)c1Cl
InChIInChI=1S/C19H16Cl2FN3O4/c1-25(13-5-4-8-29-13)18-14(21)16(19(26)28-3)23-12(24-18)9-10-6-7-11(20)17(27-2)15(10)22/h4-8H,9H2,1-3H3
InChIKeyDUYHRPIXPBUZFR-UHFFFAOYSA-N
XLogP4.67
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate (CID 174647272) is methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate is COC(=O)c1nc(Cc2ccc(Cl)c(OC)c2F)nc(N(C)c2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The InChIKey is DUYHRPIXPBUZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN3O4/c1-25(13-5-4-8-29-13)18-14(21)16(19(26)28-3)23-12(24-18)9-10-6-7-11(20)17(27-2)15(10)22/h4-8H,9H2,1-3H3.
What are the key properties of methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate has a molecular weight of 440.26 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(4-chloro-2-fluoro-3-methoxyphenyl)methyl]-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 174647272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).