5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine

C12H13FN4O — CID 114016280

IUPAC5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(-c2ncc(CN)c(N)n2)ccc1F
InChIInChI=1S/C12H13FN4O/c1-18-10-4-7(2-3-9(10)13)12-16-6-8(5-14)11(15)17-12/h2-4,6H,5,14H2,1H3,(H2,15,16,17)
InChIKeyMEBUFVMEXYCKCF-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.33
Rot. Bonds3

About 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine

5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine (PubChem CID 114016280) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine
PubChem CID114016280
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(-c2ncc(CN)c(N)n2)ccc1F
InChIInChI=1S/C12H13FN4O/c1-18-10-4-7(2-3-9(10)13)12-16-6-8(5-14)11(15)17-12/h2-4,6H,5,14H2,1H3,(H2,15,16,17)
InChIKeyMEBUFVMEXYCKCF-UHFFFAOYSA-N
XLogP1.33
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine (CID 114016280) is 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine is COc1cc(-c2ncc(CN)c(N)n2)ccc1F.
What is the InChIKey of 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is MEBUFVMEXYCKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-18-10-4-7(2-3-9(10)13)12-16-6-8(5-14)11(15)17-12/h2-4,6H,5,14H2,1H3,(H2,15,16,17).
What are the key properties of 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine?
5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 248.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 114016280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).