N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide

C14H14BrClN4O2S — CID 20828163

IUPACN'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide
SMILESCOc1ccc(Cl)c(C(=O)NN(C)c2nc(SC)ncc2Br)c1
InChIInChI=1S/C14H14BrClN4O2S/c1-20(12-10(15)7-17-14(18-12)23-3)19-13(21)9-6-8(22-2)4-5-11(9)16/h4-7H,1-3H3,(H,19,21)
InChIKeyUJLZWUVNSNCEHO-UHFFFAOYSA-N
MW417.72 g/mol
LogP3.40
Rot. Bonds5

About N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide

N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide (PubChem CID 20828163) has the molecular formula C14H14BrClN4O2S and a molecular weight of 417.72 g/mol. Its IUPAC name is N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide
PubChem CID20828163
Molecular FormulaC14H14BrClN4O2S
Molecular Weight417.72 g/mol
Exact Mass415.97
IUPAC NameN'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide
SMILESCOc1ccc(Cl)c(C(=O)NN(C)c2nc(SC)ncc2Br)c1
InChIInChI=1S/C14H14BrClN4O2S/c1-20(12-10(15)7-17-14(18-12)23-3)19-13(21)9-6-8(22-2)4-5-11(9)16/h4-7H,1-3H3,(H,19,21)
InChIKeyUJLZWUVNSNCEHO-UHFFFAOYSA-N
XLogP3.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,5-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858718
2-amino-5-methoxy-N',N'-dimethylbenzohydrazide
CID 83012633
5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065723
methyl 2-[(2-chloro-5-methoxybenzoyl)amino]-2-oxoacetate
CID 174480736
2-bromo-N-[2-(dimethylamino)pyrimidin-5-yl]-5-methoxybenzamide
CID 122298027
2-bromo-N-(5-bromo-2-chloro-3-pyridinyl)-5-methoxybenzamide
CID 102979484
2-bromo-N-(5-bromo-2-chlorophenyl)-5-methoxybenzamide
CID 62908603
2-bromo-N-(2,5-dichlorophenyl)-5-methoxybenzamide
CID 7899907
2-chloro-N'-(5-iodo-2-methylsulfanylpyrimidin-4-yl)-N'-methylbenzohydrazide;3-(2-chlorophenyl)-1-methyl-7-methylsulfanylpyrimido[4,5-e][1,3,4]oxadiazine
CID 158641124
(4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid
CID 154963718
2-bromo-N-(5-fluoro-2-pyridinyl)-5-methoxybenzamide
CID 62877597
2-bromo-N-(2,6-dichlorophenyl)-5-methoxybenzamide
CID 60629817

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide?
The IUPAC name of N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide (CID 20828163) is N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide?
The canonical SMILES for N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide is COc1ccc(Cl)c(C(=O)NN(C)c2nc(SC)ncc2Br)c1.
What is the InChIKey of N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide?
The InChIKey is UJLZWUVNSNCEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O2S/c1-20(12-10(15)7-17-14(18-12)23-3)19-13(21)9-6-8(22-2)4-5-11(9)16/h4-7H,1-3H3,(H,19,21).
What are the key properties of N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide?
N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide has a molecular weight of 417.72 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-2-chloro-5-methoxy-N'-methylbenzohydrazide is sourced from PubChem (CID 20828163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).