1-[3-(methylamino)propyl]pyrimidine-2,4-dione

C8H13N3O2 — CID 62564586

IUPAC1-[3-(methylamino)propyl]pyrimidine-2,4-dione
SMILESCNCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H13N3O2/c1-9-4-2-5-11-6-3-7(12)10-8(11)13/h3,6,9H,2,4-5H2,1H3,(H,10,12,13)
InChIKeyWNFXNBVGKRAIBS-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.85
Rot. Bonds4

About 1-[3-(methylamino)propyl]pyrimidine-2,4-dione

1-[3-(methylamino)propyl]pyrimidine-2,4-dione (PubChem CID 62564586) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]pyrimidine-2,4-dione
PubChem CID62564586
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-[3-(methylamino)propyl]pyrimidine-2,4-dione
SMILESCNCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H13N3O2/c1-9-4-2-5-11-6-3-7(12)10-8(11)13/h3,6,9H,2,4-5H2,1H3,(H,10,12,13)
InChIKeyWNFXNBVGKRAIBS-UHFFFAOYSA-N
XLogP-0.85
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.85
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 1-[3-(methylamino)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(methylamino)propyl]pyrimidine-2,4-dione (CID 62564586) is 1-[3-(methylamino)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(methylamino)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(methylamino)propyl]pyrimidine-2,4-dione is CNCCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[3-(methylamino)propyl]pyrimidine-2,4-dione?
The InChIKey is WNFXNBVGKRAIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-9-4-2-5-11-6-3-7(12)10-8(11)13/h3,6,9H,2,4-5H2,1H3,(H,10,12,13).
What are the key properties of 1-[3-(methylamino)propyl]pyrimidine-2,4-dione?
1-[3-(methylamino)propyl]pyrimidine-2,4-dione has a molecular weight of 183.21 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 62564586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).