5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one

C12H19ClN4O2 — CID 136978195

IUPAC5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOC2CCNCC2)c1Cl
InChIInChI=1S/C12H19ClN4O2/c13-10-11(16-8-17-12(10)18)15-4-1-7-19-9-2-5-14-6-3-9/h8-9,14H,1-7H2,(H2,15,16,17,18)
InChIKeyVFARIOBRDBBOBR-UHFFFAOYSA-N
MW286.76 g/mol
LogP0.99
Rot. Bonds6

About 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one

5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136978195) has the molecular formula C12H19ClN4O2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
PubChem CID136978195
Molecular FormulaC12H19ClN4O2
Molecular Weight286.76 g/mol
Exact Mass286.12
IUPAC Name5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOC2CCNCC2)c1Cl
InChIInChI=1S/C12H19ClN4O2/c13-10-11(16-8-17-12(10)18)15-4-1-7-19-9-2-5-14-6-3-9/h8-9,14H,1-7H2,(H2,15,16,17,18)
InChIKeyVFARIOBRDBBOBR-UHFFFAOYSA-N
XLogP0.99
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-piperidin-4-yloxy-1H-pyrimidin-6-one
CID 114586278
5-chloro-4-(1-methylpiperidin-4-yl)oxy-1H-pyrimidin-6-one
CID 114676283
5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754600
4-[2-(aminomethyl)-6-methylmorpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
CID 136783267
4-(4-ethoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957566
4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972063
5-chloro-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136972065
4-[2-(aminomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972770
5-chloro-4-(3-morpholin-4-ylpropylamino)-1H-pyrimidin-6-one
CID 136973879
5-chloro-4-[(4-methylmorpholin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136976268
5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one
CID 136978187
4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
CID 136978190

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one (CID 136978195) is 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCOC2CCNCC2)c1Cl.
What is the InChIKey of 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is VFARIOBRDBBOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2/c13-10-11(16-8-17-12(10)18)15-4-1-7-19-9-2-5-14-6-3-9/h8-9,14H,1-7H2,(H2,15,16,17,18).
What are the key properties of 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 286.76 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136978195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).