[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C23H25N5O — CID 109302332

IUPAC[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(N(Cc3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C23H25N5O/c1-26-14-16-27(17-15-26)22(29)21-12-13-24-23(25-21)28(20-10-6-3-7-11-20)18-19-8-4-2-5-9-19/h2-13H,14-18H2,1H3
InChIKeyUZAOQSKZEXOVFP-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.20
Rot. Bonds5

About [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109302332) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109302332
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(N(Cc3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C23H25N5O/c1-26-14-16-27(17-15-26)22(29)21-12-13-24-23(25-21)28(20-10-6-3-7-11-20)18-19-8-4-2-5-9-19/h2-13H,14-18H2,1H3
InChIKeyUZAOQSKZEXOVFP-UHFFFAOYSA-N
XLogP3.20
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302213
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300530
[2-(N-ethyl-3-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302364
azepan-1-yl-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]methanone
CID 109306711
[4-(N-ethylanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208139
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299151
azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone
CID 109311628
[2-(N-ethylanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325932
[2-(diethylamino)pyrimidin-4-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 109310510
[2-(N-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300595
azepan-1-yl-[2-(N-benzylanilino)pyrimidin-5-yl]methanone
CID 109264918
azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone
CID 109313290

Frequently Asked Questions

What is the IUPAC name of [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109302332) is [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(N(Cc3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UZAOQSKZEXOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-26-14-16-27(17-15-26)22(29)21-12-13-24-23(25-21)28(20-10-6-3-7-11-20)18-19-8-4-2-5-9-19/h2-13H,14-18H2,1H3.
What are the key properties of [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 387.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109302332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).