1-tert-butyl-4-(butylamino)pyrimidin-2-one

C12H21N3O — CID 155010616

IUPAC1-tert-butyl-4-(butylamino)pyrimidin-2-one
SMILESCCCCNc1ccn(C(C)(C)C)c(=O)n1
InChIInChI=1S/C12H21N3O/c1-5-6-8-13-10-7-9-15(11(16)14-10)12(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,13,14,16)
InChIKeyIBVQIJCCURKTGT-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.21
Rot. Bonds4

About 1-tert-butyl-4-(butylamino)pyrimidin-2-one

1-tert-butyl-4-(butylamino)pyrimidin-2-one (PubChem CID 155010616) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-tert-butyl-4-(butylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-(butylamino)pyrimidin-2-one
PubChem CID155010616
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-tert-butyl-4-(butylamino)pyrimidin-2-one
SMILESCCCCNc1ccn(C(C)(C)C)c(=O)n1
InChIInChI=1S/C12H21N3O/c1-5-6-8-13-10-7-9-15(11(16)14-10)12(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,13,14,16)
InChIKeyIBVQIJCCURKTGT-UHFFFAOYSA-N
XLogP2.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.21
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-tert-butyl-4-(butylamino)pyrimidin-2-one?
The IUPAC name of 1-tert-butyl-4-(butylamino)pyrimidin-2-one (CID 155010616) is 1-tert-butyl-4-(butylamino)pyrimidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-(butylamino)pyrimidin-2-one?
The canonical SMILES for 1-tert-butyl-4-(butylamino)pyrimidin-2-one is CCCCNc1ccn(C(C)(C)C)c(=O)n1.
What is the InChIKey of 1-tert-butyl-4-(butylamino)pyrimidin-2-one?
The InChIKey is IBVQIJCCURKTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-6-8-13-10-7-9-15(11(16)14-10)12(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,13,14,16).
What are the key properties of 1-tert-butyl-4-(butylamino)pyrimidin-2-one?
1-tert-butyl-4-(butylamino)pyrimidin-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(butylamino)pyrimidin-2-one is sourced from PubChem (CID 155010616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).