methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate

C15H14FN3O3 — CID 12997477

IUPACmethyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C15H14FN3O3/c1-9-5-10(3-4-11(9)16)7-17-14(20)12-6-13(15(21)22-2)19-8-18-12/h3-6,8H,7H2,1-2H3,(H,17,20)
InChIKeyAGMYMTUERMHSDB-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.64
Rot. Bonds4

About methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate

methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate (PubChem CID 12997477) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
PubChem CID12997477
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Namemethyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C15H14FN3O3/c1-9-5-10(3-4-11(9)16)7-17-14(20)12-6-13(15(21)22-2)19-8-18-12/h3-6,8H,7H2,1-2H3,(H,17,20)
InChIKeyAGMYMTUERMHSDB-UHFFFAOYSA-N
XLogP1.64
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate (CID 12997477) is methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.
What is the InChIKey of methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate?
The InChIKey is AGMYMTUERMHSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-9-5-10(3-4-11(9)16)7-17-14(20)12-6-13(15(21)22-2)19-8-18-12/h3-6,8H,7H2,1-2H3,(H,17,20).
What are the key properties of methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate?
methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate has a molecular weight of 303.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 12997477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).