2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

C11H19N3O2 — CID 114586396

IUPAC2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCc1nc(OCCCNC(C)C)cc(=O)[nH]1
InChIInChI=1S/C11H19N3O2/c1-8(2)12-5-4-6-16-11-7-10(15)13-9(3)14-11/h7-8,12H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyQMLVTWHAIQCAKX-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.85
Rot. Bonds6

About 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (PubChem CID 114586396) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
PubChem CID114586396
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCc1nc(OCCCNC(C)C)cc(=O)[nH]1
InChIInChI=1S/C11H19N3O2/c1-8(2)12-5-4-6-16-11-7-10(15)13-9(3)14-11/h7-8,12H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyQMLVTWHAIQCAKX-UHFFFAOYSA-N
XLogP0.85
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
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-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (CID 114586396) is 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is Cc1nc(OCCCNC(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The InChIKey is QMLVTWHAIQCAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8(2)12-5-4-6-16-11-7-10(15)13-9(3)14-11/h7-8,12H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one has a molecular weight of 225.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).