N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine

C25H29FN4O2 — CID 68781594

IUPACN-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(-c4ccc(OC)cc4)cn3)CC2)ccc1F
InChIInChI=1S/C25H29FN4O2/c1-3-32-24-14-18(4-9-23(24)26)17-30-12-10-21(11-13-30)29-25-27-15-20(16-28-25)19-5-7-22(31-2)8-6-19/h4-9,14-16,21H,3,10-13,17H2,1-2H3,(H,27,28,29)
InChIKeyHJYIKZSUVGUUMW-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.77
Rot. Bonds8

About N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine

N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine (PubChem CID 68781594) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
PubChem CID68781594
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(-c4ccc(OC)cc4)cn3)CC2)ccc1F
InChIInChI=1S/C25H29FN4O2/c1-3-32-24-14-18(4-9-23(24)26)17-30-12-10-21(11-13-30)29-25-27-15-20(16-28-25)19-5-7-22(31-2)8-6-19/h4-9,14-16,21H,3,10-13,17H2,1-2H3,(H,27,28,29)
InChIKeyHJYIKZSUVGUUMW-UHFFFAOYSA-N
XLogP4.77
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine (CID 68781594) is N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3ncc(-c4ccc(OC)cc4)cn3)CC2)ccc1F.
What is the InChIKey of N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is HJYIKZSUVGUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-3-32-24-14-18(4-9-23(24)26)17-30-12-10-21(11-13-30)29-25-27-15-20(16-28-25)19-5-7-22(31-2)8-6-19/h4-9,14-16,21H,3,10-13,17H2,1-2H3,(H,27,28,29).
What are the key properties of N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine?
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 436.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 68781594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).