4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C22H21N5S — CID 45028812

IUPAC4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCN(Cc3ccccc3)CC2)nc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C22H21N5S/c23-15-19-20(18-9-5-2-6-10-18)24-22(28)25-21(19)27-13-11-26(12-14-27)16-17-7-3-1-4-8-17/h1-10H,11-14,16H2,(H,24,25,28)
InChIKeyRREGOGDKQPNONJ-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.00
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 45028812) has the molecular formula C22H21N5S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID45028812
Molecular FormulaC22H21N5S
Molecular Weight387.51 g/mol
Exact Mass387.15
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCN(Cc3ccccc3)CC2)nc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C22H21N5S/c23-15-19-20(18-9-5-2-6-10-18)24-22(28)25-21(19)27-13-11-26(12-14-27)16-17-7-3-1-4-8-17/h1-10H,11-14,16H2,(H,24,25,28)
InChIKeyRREGOGDKQPNONJ-UHFFFAOYSA-N
XLogP4.00
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 45028812) is 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(N2CCN(Cc3ccccc3)CC2)nc(=S)[nH]c1-c1ccccc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is RREGOGDKQPNONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S/c23-15-19-20(18-9-5-2-6-10-18)24-22(28)25-21(19)27-13-11-26(12-14-27)16-17-7-3-1-4-8-17/h1-10H,11-14,16H2,(H,24,25,28).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 387.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 45028812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).