piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone

C13H18N4O — CID 109295917

IUPACpiperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1nccc(C(=O)N2CCCCC2)n1
InChIInChI=1S/C13H18N4O/c1-2-7-14-13-15-8-6-11(16-13)12(18)17-9-4-3-5-10-17/h2,6,8H,1,3-5,7,9-10H2,(H,14,15,16)
InChIKeyZKAOVHLBRKQKTA-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.70
Rot. Bonds4

About piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone

piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone (PubChem CID 109295917) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
PubChem CID109295917
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Namepiperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1nccc(C(=O)N2CCCCC2)n1
InChIInChI=1S/C13H18N4O/c1-2-7-14-13-15-8-6-11(16-13)12(18)17-9-4-3-5-10-17/h2,6,8H,1,3-5,7,9-10H2,(H,14,15,16)
InChIKeyZKAOVHLBRKQKTA-UHFFFAOYSA-N
XLogP1.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylpiperidin-1-yl)-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109295994
piperidin-1-yl-[2-(propylamino)pyrimidin-4-yl]methanone
CID 109294729
azepan-1-yl-[2-(propylamino)pyrimidin-4-yl]methanone
CID 109294810
[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298408
[4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109295973
azepan-1-yl-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109303309
2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109296005
N-prop-2-enyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295911
[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298407
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298426
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone
CID 109313388

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The IUPAC name of piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone (CID 109295917) is piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone is C=CCNc1nccc(C(=O)N2CCCCC2)n1.
What is the InChIKey of piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The InChIKey is ZKAOVHLBRKQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-7-14-13-15-8-6-11(16-13)12(18)17-9-4-3-5-10-17/h2,6,8H,1,3-5,7,9-10H2,(H,14,15,16).
What are the key properties of piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone has a molecular weight of 246.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109295917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).