N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide

C21H18N6OS — CID 19150789

IUPACN'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Sc3cccc4cccnc34)c2N)cc1
InChIInChI=1S/C21H18N6OS/c1-13-7-9-15(10-8-13)20(28)27-26-19-17(22)21(25-12-24-19)29-16-6-2-4-14-5-3-11-23-18(14)16/h2-12H,22H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyJDMAUPOYEWLKQO-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.82
Rot. Bonds5

About N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide

N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide (PubChem CID 19150789) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide
PubChem CID19150789
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC NameN'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Sc3cccc4cccnc34)c2N)cc1
InChIInChI=1S/C21H18N6OS/c1-13-7-9-15(10-8-13)20(28)27-26-19-17(22)21(25-12-24-19)29-16-6-2-4-14-5-3-11-23-18(14)16/h2-12H,22H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyJDMAUPOYEWLKQO-UHFFFAOYSA-N
XLogP3.82
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-2-methylbenzohydrazide
CID 19150958
N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22535072
N'-[5-amino-6-(4-methylphenyl)sulfanylpyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19149909
4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine
CID 22542015
N'-[5-amino-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 19144770
N'-[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150707
4-methyl-N'-[5-nitro-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527264
methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate
CID 22544875
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22541016
N'-[5-amino-6-(4-methylphenyl)sulfanylpyrimidin-4-yl]-2-fluorobenzohydrazide
CID 19149900
4-N-(2-ethoxyphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine
CID 19154251

Frequently Asked Questions

What is the IUPAC name of N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide?
The IUPAC name of N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide (CID 19150789) is N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide.
What is the SMILES notation for N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide?
The canonical SMILES for N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2ncnc(Sc3cccc4cccnc34)c2N)cc1.
What is the InChIKey of N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide?
The InChIKey is JDMAUPOYEWLKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-13-7-9-15(10-8-13)20(28)27-26-19-17(22)21(25-12-24-19)29-16-6-2-4-14-5-3-11-23-18(14)16/h2-12H,22H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide?
N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide has a molecular weight of 402.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide is sourced from PubChem (CID 19150789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).