N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine

C12H11F2N3 — CID 54966097

IUPACN-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(NCc2ccc(F)c(F)c2)ncn1
InChIInChI=1S/C12H11F2N3/c1-8-4-12(17-7-16-8)15-6-9-2-3-10(13)11(14)5-9/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeyNEWHRSNQGYIKNA-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.68
Rot. Bonds3

About N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine

N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine (PubChem CID 54966097) has the molecular formula C12H11F2N3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine
PubChem CID54966097
Molecular FormulaC12H11F2N3
Molecular Weight235.24 g/mol
Exact Mass235.09
IUPAC NameN-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(NCc2ccc(F)c(F)c2)ncn1
InChIInChI=1S/C12H11F2N3/c1-8-4-12(17-7-16-8)15-6-9-2-3-10(13)11(14)5-9/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeyNEWHRSNQGYIKNA-UHFFFAOYSA-N
XLogP2.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine (CID 54966097) is N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine is Cc1cc(NCc2ccc(F)c(F)c2)ncn1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine?
The InChIKey is NEWHRSNQGYIKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3/c1-8-4-12(17-7-16-8)15-6-9-2-3-10(13)11(14)5-9/h2-5,7H,6H2,1H3,(H,15,16,17).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine?
N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine has a molecular weight of 235.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 54966097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).