N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide

C15H18N6O2S — CID 3167227

IUPACN'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C(C)Sc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C15H18N6O2S/c1-8-3-5-10(6-4-8)14(23)21-20-13(22)9(2)24-15-18-11(16)7-12(17)19-15/h3-7,9H,1-2H3,(H,20,22)(H,21,23)(H4,16,17,18,19)
InChIKeyQEGBTDBJIUFJHP-UHFFFAOYSA-N
MW346.42 g/mol
LogP0.89
Rot. Bonds4

About N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide

N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide (PubChem CID 3167227) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide
PubChem CID3167227
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC NameN'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C(C)Sc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C15H18N6O2S/c1-8-3-5-10(6-4-8)14(23)21-20-13(22)9(2)24-15-18-11(16)7-12(17)19-15/h3-7,9H,1-2H3,(H,20,22)(H,21,23)(H4,16,17,18,19)
InChIKeyQEGBTDBJIUFJHP-UHFFFAOYSA-N
XLogP0.89
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide (CID 3167227) is N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNC(=O)C(C)Sc2nc(N)cc(N)n2)cc1.
What is the InChIKey of N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide?
The InChIKey is QEGBTDBJIUFJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-8-3-5-10(6-4-8)14(23)21-20-13(22)9(2)24-15-18-11(16)7-12(17)19-15/h3-7,9H,1-2H3,(H,20,22)(H,21,23)(H4,16,17,18,19).
What are the key properties of N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide?
N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide has a molecular weight of 346.42 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoyl]-4-methylbenzohydrazide is sourced from PubChem (CID 3167227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).