5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C26H28N6O — CID 174414051

IUPAC5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cccc(CN)c2)c1=O
InChIInChI=1S/C26H28N6O/c1-32-25(33)23(21-9-5-8-19(14-21)16-27)24(20-10-12-29-13-11-20)31-26(32)30-17-22(28)15-18-6-3-2-4-7-18/h2-14,22H,15-17,27-28H2,1H3,(H,30,31)
InChIKeyNKBHQDAYDPJEHQ-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.95
Rot. Bonds8

About 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 174414051) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID174414051
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cccc(CN)c2)c1=O
InChIInChI=1S/C26H28N6O/c1-32-25(33)23(21-9-5-8-19(14-21)16-27)24(20-10-12-29-13-11-20)31-26(32)30-17-22(28)15-18-6-3-2-4-7-18/h2-14,22H,15-17,27-28H2,1H3,(H,30,31)
InChIKeyNKBHQDAYDPJEHQ-UHFFFAOYSA-N
XLogP2.95
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 174414051) is 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cccc(CN)c2)c1=O.
What is the InChIKey of 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is NKBHQDAYDPJEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-32-25(33)23(21-9-5-8-19(14-21)16-27)24(20-10-12-29-13-11-20)31-26(32)30-17-22(28)15-18-6-3-2-4-7-18/h2-14,22H,15-17,27-28H2,1H3,(H,30,31).
What are the key properties of 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 174414051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).