4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile

C23H22N6O — CID 109261079

IUPAC4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C23H22N6O/c24-14-18-6-8-21(9-7-18)27-23-25-15-20(16-26-23)22(30)29-12-10-28(11-13-29)17-19-4-2-1-3-5-19/h1-9,15-16H,10-13,17H2,(H,25,26,27)
InChIKeyKPHFCPKRUKISRC-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.05
Rot. Bonds5

About 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile

4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 109261079) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID109261079
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C23H22N6O/c24-14-18-6-8-21(9-7-18)27-23-25-15-20(16-26-23)22(30)29-12-10-28(11-13-29)17-19-4-2-1-3-5-19/h1-9,15-16H,10-13,17H2,(H,25,26,27)
InChIKeyKPHFCPKRUKISRC-UHFFFAOYSA-N
XLogP3.05
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109250082
2-(4-cyanoanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259496
N-[4-[[5-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109254112
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
[2-(benzylamino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109253999
2-(4-benzoylpiperazin-1-yl)-N-(4-cyanophenyl)acetamide
CID 9223598
(2-anilinopyrimidin-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 72886454
N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56654437
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
CID 50953538

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile (CID 109261079) is 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1.
What is the InChIKey of 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KPHFCPKRUKISRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-14-18-6-8-21(9-7-18)27-23-25-15-20(16-26-23)22(30)29-12-10-28(11-13-29)17-19-4-2-1-3-5-19/h1-9,15-16H,10-13,17H2,(H,25,26,27).
What are the key properties of 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 109261079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).