2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C23H29N5O — CID 22595656

IUPAC2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N(CCCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C23H29N5O/c1-27-22(29)18-21(20-10-14-25-15-11-20)26-23(27)28(16-7-3-6-13-24)17-12-19-8-4-2-5-9-19/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16-17,24H2,1H3
InChIKeyMBIRRCWABHLJSK-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.02
Rot. Bonds10

About 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22595656) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22595656
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N(CCCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C23H29N5O/c1-27-22(29)18-21(20-10-14-25-15-11-20)26-23(27)28(16-7-3-6-13-24)17-12-19-8-4-2-5-9-19/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16-17,24H2,1H3
InChIKeyMBIRRCWABHLJSK-UHFFFAOYSA-N
XLogP3.02
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.02
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-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 22595656) is 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(N(CCCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is MBIRRCWABHLJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-27-22(29)18-21(20-10-14-25-15-11-20)26-23(27)28(16-7-3-6-13-24)17-12-19-8-4-2-5-9-19/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16-17,24H2,1H3.
What are the key properties of 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 391.52 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22595656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).