2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one

C12H21N3O — CID 63768119

IUPAC2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCCNC(C)C)c(C)n1
InChIInChI=1S/C12H21N3O/c1-9(2)13-6-5-7-15-11(4)14-10(3)8-12(15)16/h8-9,13H,5-7H2,1-4H3
InChIKeyBRXKOEXJLZKBCT-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.25
Rot. Bonds5

About 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one

2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one (PubChem CID 63768119) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one
PubChem CID63768119
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCCNC(C)C)c(C)n1
InChIInChI=1S/C12H21N3O/c1-9(2)13-6-5-7-15-11(4)14-10(3)8-12(15)16/h8-9,13H,5-7H2,1-4H3
InChIKeyBRXKOEXJLZKBCT-UHFFFAOYSA-N
XLogP1.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.25
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 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one?
The IUPAC name of 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one (CID 63768119) is 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one is Cc1cc(=O)n(CCCNC(C)C)c(C)n1.
What is the InChIKey of 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one?
The InChIKey is BRXKOEXJLZKBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)13-6-5-7-15-11(4)14-10(3)8-12(15)16/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one?
2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one has a molecular weight of 223.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one is sourced from PubChem (CID 63768119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).