2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one

C20H25N5O — CID 135422835

IUPAC2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)[nH]c1=O
InChIInChI=1S/C20H25N5O/c1-5-6-7-8-15-13(3)21-20(24-18(15)26)25-19-22-14(4)16-11-12(2)9-10-17(16)23-19/h9-11H,5-8H2,1-4H3,(H2,21,22,23,24,25,26)
InChIKeyLLYSVYJICLFJFH-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.11
Rot. Bonds6

About 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one

2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one (PubChem CID 135422835) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one
PubChem CID135422835
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)[nH]c1=O
InChIInChI=1S/C20H25N5O/c1-5-6-7-8-15-13(3)21-20(24-18(15)26)25-19-22-14(4)16-11-12(2)9-10-17(16)23-19/h9-11H,5-8H2,1-4H3,(H2,21,22,23,24,25,26)
InChIKeyLLYSVYJICLFJFH-UHFFFAOYSA-N
XLogP4.11
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one (CID 135422835) is 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one is CCCCCc1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)[nH]c1=O.
What is the InChIKey of 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The InChIKey is LLYSVYJICLFJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-5-6-7-8-15-13(3)21-20(24-18(15)26)25-19-22-14(4)16-11-12(2)9-10-17(16)23-19/h9-11H,5-8H2,1-4H3,(H2,21,22,23,24,25,26).
What are the key properties of 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one?
2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one has a molecular weight of 351.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-5-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135422835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).