[4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone

C19H23N5O — CID 109295973

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1nccc(C(=O)N2CCN(c3cccc(C)c3)CC2)n1
InChIInChI=1S/C19H23N5O/c1-3-8-20-19-21-9-7-17(22-19)18(25)24-12-10-23(11-13-24)16-6-4-5-15(2)14-16/h3-7,9,14H,1,8,10-13H2,2H3,(H,20,21,22)
InChIKeyMHRKITVDCVMCOJ-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.35
Rot. Bonds5

About [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone

[4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone (PubChem CID 109295973) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
PubChem CID109295973
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1nccc(C(=O)N2CCN(c3cccc(C)c3)CC2)n1
InChIInChI=1S/C19H23N5O/c1-3-8-20-19-21-9-7-17(22-19)18(25)24-12-10-23(11-13-24)16-6-4-5-15(2)14-16/h3-7,9,14H,1,8,10-13H2,2H3,(H,20,21,22)
InChIKeyMHRKITVDCVMCOJ-UHFFFAOYSA-N
XLogP2.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methylphenyl)piperazin-1-yl]-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202330
[2-(3-methoxypropylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109300021
(2-anilinopyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109310370
[4-(3-methylphenyl)piperazin-1-yl]-[6-(prop-2-enylamino)pyridazin-3-yl]methanone
CID 109110246
piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109295917
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202333
[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109320855
[4-(3-methylphenyl)piperazin-1-yl]-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318924
[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone
CID 109203100
(4-ethylpiperazin-1-yl)-[2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109302527
(3-methylpiperidin-1-yl)-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109295994
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109303288

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone (CID 109295973) is [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone is C=CCNc1nccc(C(=O)N2CCN(c3cccc(C)c3)CC2)n1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The InChIKey is MHRKITVDCVMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-3-8-20-19-21-9-7-17(22-19)18(25)24-12-10-23(11-13-24)16-6-4-5-15(2)14-16/h3-7,9,14H,1,8,10-13H2,2H3,(H,20,21,22).
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
[4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone has a molecular weight of 337.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109295973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).