1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one

C20H29N3O — CID 154040010

IUPAC1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one
SMILESCCCCCCCCNc1nc(=O)n(Cc2ccccc2)cc1C
InChIInChI=1S/C20H29N3O/c1-3-4-5-6-7-11-14-21-19-17(2)15-23(20(24)22-19)16-18-12-9-8-10-13-18/h8-10,12-13,15H,3-7,11,14,16H2,1-2H3,(H,21,22,24)
InChIKeyGBTPXKVJZOECKF-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.37
Rot. Bonds10

About 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one

1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one (PubChem CID 154040010) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one
PubChem CID154040010
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one
SMILESCCCCCCCCNc1nc(=O)n(Cc2ccccc2)cc1C
InChIInChI=1S/C20H29N3O/c1-3-4-5-6-7-11-14-21-19-17(2)15-23(20(24)22-19)16-18-12-9-8-10-13-18/h8-10,12-13,15H,3-7,11,14,16H2,1-2H3,(H,21,22,24)
InChIKeyGBTPXKVJZOECKF-UHFFFAOYSA-N
XLogP4.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one?
The IUPAC name of 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one (CID 154040010) is 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one.
What is the SMILES notation for 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one?
The canonical SMILES for 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one is CCCCCCCCNc1nc(=O)n(Cc2ccccc2)cc1C.
What is the InChIKey of 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one?
The InChIKey is GBTPXKVJZOECKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-3-4-5-6-7-11-14-21-19-17(2)15-23(20(24)22-19)16-18-12-9-8-10-13-18/h8-10,12-13,15H,3-7,11,14,16H2,1-2H3,(H,21,22,24).
What are the key properties of 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one?
1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one has a molecular weight of 327.47 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one is sourced from PubChem (CID 154040010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).