6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one

C12H21N5O2 — CID 54446978

IUPAC6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one
SMILESNCCCCCC(=O)C(CN)Nc1ccnc(=O)[nH]1
InChIInChI=1S/C12H21N5O2/c13-6-3-1-2-4-10(18)9(8-14)16-11-5-7-15-12(19)17-11/h5,7,9H,1-4,6,8,13-14H2,(H2,15,16,17,19)
InChIKeyWSFFHKJRAHMSGG-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.40
Rot. Bonds9

About 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one

6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one (PubChem CID 54446978) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one
PubChem CID54446978
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one
SMILESNCCCCCC(=O)C(CN)Nc1ccnc(=O)[nH]1
InChIInChI=1S/C12H21N5O2/c13-6-3-1-2-4-10(18)9(8-14)16-11-5-7-15-12(19)17-11/h5,7,9H,1-4,6,8,13-14H2,(H2,15,16,17,19)
InChIKeyWSFFHKJRAHMSGG-UHFFFAOYSA-N
XLogP-0.40
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2,8-diamino-3-oxooctyl)amino]-1H-pyrimidin-2-one
CID 67698564

Frequently Asked Questions

What is the IUPAC name of 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one?
The IUPAC name of 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one (CID 54446978) is 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one is NCCCCCC(=O)C(CN)Nc1ccnc(=O)[nH]1.
What is the InChIKey of 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one?
The InChIKey is WSFFHKJRAHMSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c13-6-3-1-2-4-10(18)9(8-14)16-11-5-7-15-12(19)17-11/h5,7,9H,1-4,6,8,13-14H2,(H2,15,16,17,19).
What are the key properties of 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one?
6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one has a molecular weight of 267.33 g/mol, XLogP of -0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,8-diamino-3-oxooctan-2-yl)amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 54446978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).