2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile

C26H23N5O2S — CID 155534509

IUPAC2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile
SMILESCc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C#N)c(N4CCNCC4)n3)c2c1
InChIInChI=1S/C26H23N5O2S/c1-17-7-8-22-20(13-17)19(14-23(32)33-22)16-34-26-29-24(18-5-3-2-4-6-18)21(15-27)25(30-26)31-11-9-28-10-12-31/h2-8,13-14,28H,9-12,16H2,1H3
InChIKeyOQJSGGCZFLWDLG-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.13
Rot. Bonds5

About 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile

2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile (PubChem CID 155534509) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile
PubChem CID155534509
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile
SMILESCc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C#N)c(N4CCNCC4)n3)c2c1
InChIInChI=1S/C26H23N5O2S/c1-17-7-8-22-20(13-17)19(14-23(32)33-22)16-34-26-29-24(18-5-3-2-4-6-18)21(15-27)25(30-26)31-11-9-28-10-12-31/h2-8,13-14,28H,9-12,16H2,1H3
InChIKeyOQJSGGCZFLWDLG-UHFFFAOYSA-N
XLogP4.13
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile
CID 164615989
4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 164618560
4-(Benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 71524930
2-Benzylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71524972
1-[2-Benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71524976
4-(4-Methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile
CID 71525018
4-(Benzylamino)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
CID 155550302
2-[(6-Methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 155556780
4-Hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
CID 155568863
6-Tert-butyl-4-[[4-(pyridin-4-ylamino)quinazolin-2-yl]sulfanylmethyl]chromen-2-one
CID 168270298
4-[(4-Anilinoquinazolin-2-yl)sulfanylmethyl]-6-tert-butylchromen-2-one
CID 168284852
2-Benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 71524931

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile (CID 155534509) is 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile is Cc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C#N)c(N4CCNCC4)n3)c2c1.
What is the InChIKey of 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile?
The InChIKey is OQJSGGCZFLWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-7-8-22-20(13-17)19(14-23(32)33-22)16-34-26-29-24(18-5-3-2-4-6-18)21(15-27)25(30-26)31-11-9-28-10-12-31/h2-8,13-14,28H,9-12,16H2,1H3.
What are the key properties of 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile?
2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile has a molecular weight of 469.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155534509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).