4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H19N5O2S — CID 168589053

IUPAC4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2C(=O)N2CCN(C)CC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H19N5O2S/c1-22-7-9-23(10-8-22)17(25)13-6-4-3-5-12(13)15-14(11-19)16(24)21-18(20-15)26-2/h3-6H,7-10H2,1-2H3,(H,20,21,24)
InChIKeyHXUUNGJMCFVDFY-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.42
Rot. Bonds3

About 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589053) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589053
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2C(=O)N2CCN(C)CC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H19N5O2S/c1-22-7-9-23(10-8-22)17(25)13-6-4-3-5-12(13)15-14(11-19)16(24)21-18(20-15)26-2/h3-6H,7-10H2,1-2H3,(H,20,21,24)
InChIKeyHXUUNGJMCFVDFY-UHFFFAOYSA-N
XLogP1.42
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-6-oxo-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135700670
N-[6-amino-2-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]-4-oxo-1H-pyrimidin-5-yl]benzamide
CID 135831373
2-Methyl-N-{5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-6-YL}benzamide
CID 18891568
2-methyl-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933421
2-methyl-N-(2,3,7-trimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 44017052
N-{2,7-Dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-6-YL}-2-methylbenzamide
CID 53017919
N-(3-ethyl-7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide
CID 53019427
2-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]sulfanyl}-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
CID 135402193
7-[[4-[2-(Trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17508592
N-(4-amino-2-((2-(diethylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-fluorobenzamide
CID 135714830
6-[2-[4-(4-Fluorobenzoyl)piperazin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 139824536
7-[[4-(4-Fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46571494

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589053) is 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2C(=O)N2CCN(C)CC2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HXUUNGJMCFVDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-22-7-9-23(10-8-22)17(25)13-6-4-3-5-12(13)15-14(11-19)16(24)21-18(20-15)26-2/h3-6H,7-10H2,1-2H3,(H,20,21,24).
What are the key properties of 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 369.45 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).