2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C22H27N5O — CID 22595683

IUPAC2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N(CCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C22H27N5O/c1-26-21(28)17-20(19-9-13-24-14-10-19)25-22(26)27(15-6-5-12-23)16-11-18-7-3-2-4-8-18/h2-4,7-10,13-14,17H,5-6,11-12,15-16,23H2,1H3
InChIKeyZSTRDIPXJSHMJU-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.63
Rot. Bonds9

About 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22595683) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22595683
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N(CCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C22H27N5O/c1-26-21(28)17-20(19-9-13-24-14-10-19)25-22(26)27(15-6-5-12-23)16-11-18-7-3-2-4-8-18/h2-4,7-10,13-14,17H,5-6,11-12,15-16,23H2,1H3
InChIKeyZSTRDIPXJSHMJU-UHFFFAOYSA-N
XLogP2.63
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 22595683) is 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(N(CCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is ZSTRDIPXJSHMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-26-21(28)17-20(19-9-13-24-14-10-19)25-22(26)27(15-6-5-12-23)16-11-18-7-3-2-4-8-18/h2-4,7-10,13-14,17H,5-6,11-12,15-16,23H2,1H3.
What are the key properties of 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 377.49 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22595683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).