5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one

C9H14ClN3O2 — CID 114676275

IUPAC5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one
SMILESCN(C)CCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-13(2)4-3-5-15-9-7(10)8(14)11-6-12-9/h6H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyZFFZFDCQJONSPK-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.75
Rot. Bonds5

About 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one

5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one (PubChem CID 114676275) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one
PubChem CID114676275
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one
SMILESCN(C)CCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-13(2)4-3-5-15-9-7(10)8(14)11-6-12-9/h6H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyZFFZFDCQJONSPK-UHFFFAOYSA-N
XLogP0.75
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.75
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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Related Compounds

5-chloro-4-methoxy-1H-pyrimidin-6-one
CID 46705582
5-chloro-4-[2-[cyclopropyl(methyl)amino]ethoxy]-1H-pyrimidin-6-one
CID 102740468
5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983136
5-chloro-4-[2-(3-methoxypropoxy)ethoxy]-1H-pyrimidin-6-one
CID 103179360
4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one
CID 103241445
5-chloro-4-(1-ethoxypropan-2-yloxy)-1H-pyrimidin-6-one
CID 103489522
5-chloro-4-[2-(2-methylpropoxy)ethoxy]-1H-pyrimidin-6-one
CID 106448541
5-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one
CID 113616107
5-chloro-4-[3-(2-methoxyethoxy)propoxy]-1H-pyrimidin-6-one
CID 113812206
5-chloro-4-[2-(methylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586296
5-chloro-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586306
5-chloro-4-[2-(ethylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586325

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one (CID 114676275) is 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one is CN(C)CCCOc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one?
The InChIKey is ZFFZFDCQJONSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-13(2)4-3-5-15-9-7(10)8(14)11-6-12-9/h6H,3-5H2,1-2H3,(H,11,12,14).
What are the key properties of 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one?
5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one has a molecular weight of 231.68 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114676275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).