6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

C21H23FN4O2 — CID 53323152

IUPAC6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3ccc(F)c(CN)c3)nc(OC)n2)cc1
InChIInChI=1S/C21H23FN4O2/c1-27-17-6-3-14(4-7-17)9-10-24-20-12-19(25-21(26-20)28-2)15-5-8-18(22)16(11-15)13-23/h3-8,11-12H,9-10,13,23H2,1-2H3,(H,24,25,26)
InChIKeyHAPGMWPOTFYQBK-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.41
Rot. Bonds8

About 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (PubChem CID 53323152) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
PubChem CID53323152
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3ccc(F)c(CN)c3)nc(OC)n2)cc1
InChIInChI=1S/C21H23FN4O2/c1-27-17-6-3-14(4-7-17)9-10-24-20-12-19(25-21(26-20)28-2)15-5-8-18(22)16(11-15)13-23/h3-8,11-12H,9-10,13,23H2,1-2H3,(H,24,25,26)
InChIKeyHAPGMWPOTFYQBK-UHFFFAOYSA-N
XLogP3.41
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (CID 53323152) is 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is COc1ccc(CCNc2cc(-c3ccc(F)c(CN)c3)nc(OC)n2)cc1.
What is the InChIKey of 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is HAPGMWPOTFYQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-27-17-6-3-14(4-7-17)9-10-24-20-12-19(25-21(26-20)28-2)15-5-8-18(22)16(11-15)13-23/h3-8,11-12H,9-10,13,23H2,1-2H3,(H,24,25,26).
What are the key properties of 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 382.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 53323152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).