1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one

C13H23N3O — CID 61386998

IUPAC1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCNC(C)(C)C)c(=O)n1
InChIInChI=1S/C13H23N3O/c1-10-9-11(2)16(12(17)15-10)8-6-7-14-13(3,4)5/h9,14H,6-8H2,1-5H3
InChIKeyNCRCXAIEBBWUSX-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.64
Rot. Bonds4

About 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one

1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 61386998) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one
PubChem CID61386998
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCNC(C)(C)C)c(=O)n1
InChIInChI=1S/C13H23N3O/c1-10-9-11(2)16(12(17)15-10)8-6-7-14-13(3,4)5/h9,14H,6-8H2,1-5H3
InChIKeyNCRCXAIEBBWUSX-UHFFFAOYSA-N
XLogP1.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.64
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-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one (CID 61386998) is 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCCNC(C)(C)C)c(=O)n1.
What is the InChIKey of 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is NCRCXAIEBBWUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-10-9-11(2)16(12(17)15-10)8-6-7-14-13(3,4)5/h9,14H,6-8H2,1-5H3.
What are the key properties of 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one?
1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 237.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylamino)propyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 61386998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).