N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine

C18H15F3N4O — CID 166627079

IUPACN-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CN)c2)ncc1F
InChIInChI=1S/C18H15F3N4O/c1-26-16-7-11(19)2-3-14(16)17-15(21)9-23-18(25-17)24-13-5-10(8-22)4-12(20)6-13/h2-7,9H,8,22H2,1H3,(H,23,24,25)
InChIKeyKDKXULJAWPREBH-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.77
Rot. Bonds5

About N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine

N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine (PubChem CID 166627079) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
PubChem CID166627079
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC NameN-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CN)c2)ncc1F
InChIInChI=1S/C18H15F3N4O/c1-26-16-7-11(19)2-3-14(16)17-15(21)9-23-18(25-17)24-13-5-10(8-22)4-12(20)6-13/h2-7,9H,8,22H2,1H3,(H,23,24,25)
InChIKeyKDKXULJAWPREBH-UHFFFAOYSA-N
XLogP3.77
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine (CID 166627079) is N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine is COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CN)c2)ncc1F.
What is the InChIKey of N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is KDKXULJAWPREBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O/c1-26-16-7-11(19)2-3-14(16)17-15(21)9-23-18(25-17)24-13-5-10(8-22)4-12(20)6-13/h2-7,9H,8,22H2,1H3,(H,23,24,25).
What are the key properties of N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 360.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 166627079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).