methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate

C14H13F2N3O2 — CID 66285456

IUPACmethyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C14H13F2N3O2/c1-8-5-12(19-13(18-8)14(20)21-2)17-7-9-3-4-10(15)6-11(9)16/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyYHOZSDCXQQTQHZ-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.46
Rot. Bonds4

About methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate

methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate (PubChem CID 66285456) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate
PubChem CID66285456
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Namemethyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C14H13F2N3O2/c1-8-5-12(19-13(18-8)14(20)21-2)17-7-9-3-4-10(15)6-11(9)16/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyYHOZSDCXQQTQHZ-UHFFFAOYSA-N
XLogP2.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate (CID 66285456) is methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(NCc2ccc(F)cc2F)n1.
What is the InChIKey of methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate?
The InChIKey is YHOZSDCXQQTQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-8-5-12(19-13(18-8)14(20)21-2)17-7-9-3-4-10(15)6-11(9)16/h3-6H,7H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate?
methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate has a molecular weight of 293.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-difluorophenyl)methylamino]-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66285456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).