4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile

C17H21N5OS — CID 155926984

IUPAC4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCCC(C)C)nc(NN)c2C#N)cc1
InChIInChI=1S/C17H21N5OS/c1-11(2)8-9-24-17-20-15(14(10-18)16(21-17)22-19)12-4-6-13(23-3)7-5-12/h4-7,11H,8-9,19H2,1-3H3,(H,20,21,22)
InChIKeyGTDJGVOTZBAWFU-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.45
Rot. Bonds7

About 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile

4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155926984) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155926984
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCCC(C)C)nc(NN)c2C#N)cc1
InChIInChI=1S/C17H21N5OS/c1-11(2)8-9-24-17-20-15(14(10-18)16(21-17)22-19)12-4-6-13(23-3)7-5-12/h4-7,11H,8-9,19H2,1-3H3,(H,20,21,22)
InChIKeyGTDJGVOTZBAWFU-UHFFFAOYSA-N
XLogP3.45
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Amino-4-(m-methoxyphenyl)-6-(methylthio)-pyrimidine-5-carbonitrile
CID 2819137
2-Hydrazinyl-6-(4-methoxyphenyl)pyrimidine-4-carbonitrile
CID 1414694
[[5-Cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
CID 87057445
2-Amino-4,6-bis(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 102495967
2-Amino-4-(4-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile
CID 166635796
4-(4-Methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 35767331
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
2-Butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71525020
2-Hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71525058

Frequently Asked Questions

What is the IUPAC name of 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile (CID 155926984) is 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCCC(C)C)nc(NN)c2C#N)cc1.
What is the InChIKey of 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is GTDJGVOTZBAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-11(2)8-9-24-17-20-15(14(10-18)16(21-17)22-19)12-4-6-13(23-3)7-5-12/h4-7,11H,8-9,19H2,1-3H3,(H,20,21,22).
What are the key properties of 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 343.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinyl-6-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155926984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).