1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone

C21H35N5O — CID 45180307

IUPAC1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC(C)c2cnc(N3CCCCCCC3)nc2C)CC1
InChIInChI=1S/C21H35N5O/c1-16(23-19-9-13-25(14-10-19)18(3)27)20-15-22-21(24-17(20)2)26-11-7-5-4-6-8-12-26/h15-16,19,23H,4-14H2,1-3H3
InChIKeyHITFFOOZYNSVMS-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.22
Rot. Bonds4

About 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone

1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone (PubChem CID 45180307) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone
PubChem CID45180307
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC(C)c2cnc(N3CCCCCCC3)nc2C)CC1
InChIInChI=1S/C21H35N5O/c1-16(23-19-9-13-25(14-10-19)18(3)27)20-15-22-21(24-17(20)2)26-11-7-5-4-6-8-12-26/h15-16,19,23H,4-14H2,1-3H3
InChIKeyHITFFOOZYNSVMS-UHFFFAOYSA-N
XLogP3.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone (CID 45180307) is 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC(C)c2cnc(N3CCCCCCC3)nc2C)CC1.
What is the InChIKey of 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone?
The InChIKey is HITFFOOZYNSVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-16(23-19-9-13-25(14-10-19)18(3)27)20-15-22-21(24-17(20)2)26-11-7-5-4-6-8-12-26/h15-16,19,23H,4-14H2,1-3H3.
What are the key properties of 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone?
1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone has a molecular weight of 373.55 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 45180307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).