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

C10H16ClN3O2 — CID 114586389

IUPAC5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVRVGHLPJLYQGDX-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.19
Rot. Bonds6

About 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (PubChem CID 114586389) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
PubChem CID114586389
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVRVGHLPJLYQGDX-UHFFFAOYSA-N
XLogP1.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.19
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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Related Compounds

5-chloro-4-[2-[cyclopropyl(methyl)amino]ethoxy]-1H-pyrimidin-6-one
CID 102740468
5-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one
CID 113616107
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
5-chloro-4-[2-(propylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586335
4-(3-aminopropoxy)-5-chloro-1H-pyrimidin-6-one
CID 114586363
5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586380
4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
CID 114586390
5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
CID 114586394
5-amino-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
CID 114586395
5-iodo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
CID 114586397

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (CID 114586389) is 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is CC(C)NCCCOc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The InChIKey is VRVGHLPJLYQGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one has a molecular weight of 245.71 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).