5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one

C12H19ClN4O — CID 136977500

IUPAC5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCN1CCC(CCNc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H19ClN4O/c1-17-6-3-9(4-7-17)2-5-14-11-10(13)12(18)16-8-15-11/h8-9H,2-7H2,1H3,(H2,14,15,16,18)
InChIKeyGNPXDXFYCAWUCG-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.57
Rot. Bonds4

About 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one

5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136977500) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136977500
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCN1CCC(CCNc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H19ClN4O/c1-17-6-3-9(4-7-17)2-5-14-11-10(13)12(18)16-8-15-11/h8-9H,2-7H2,1H3,(H2,14,15,16,18)
InChIKeyGNPXDXFYCAWUCG-UHFFFAOYSA-N
XLogP1.57
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one (CID 136977500) is 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one is CN1CCC(CCNc2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is GNPXDXFYCAWUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-17-6-3-9(4-7-17)2-5-14-11-10(13)12(18)16-8-15-11/h8-9H,2-7H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 270.76 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136977500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).