N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide

C18H23N7O3S — CID 10740684

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H23N7O3S/c1-12-10-14(15(29(2,27)28)11-13(12)16(26)23-17(19)20)24-6-8-25(9-7-24)18-21-4-3-5-22-18/h3-5,10-11H,6-9H2,1-2H3,(H4,19,20,23,26)
InChIKeyHOMSPJWDEDIONK-UHFFFAOYSA-N
MW417.50 g/mol
LogP-0.07
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide (PubChem CID 10740684) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide
PubChem CID10740684
Molecular FormulaC18H23N7O3S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H23N7O3S/c1-12-10-14(15(29(2,27)28)11-13(12)16(26)23-17(19)20)24-6-8-25(9-7-24)18-21-4-3-5-22-18/h3-5,10-11H,6-9H2,1-2H3,(H4,19,20,23,26)
InChIKeyHOMSPJWDEDIONK-UHFFFAOYSA-N
XLogP-0.07
TPSA147.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide
CID 10645093
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
CID 10523414
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 70193102
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120580542
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10810981
4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927207
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 160696895
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108531669
N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide
CID 146031867
1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 21279253

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide (CID 10740684) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide is Cc1cc(N2CCN(c3ncccn3)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide?
The InChIKey is HOMSPJWDEDIONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-12-10-14(15(29(2,27)28)11-13(12)16(26)23-17(19)20)24-6-8-25(9-7-24)18-21-4-3-5-22-18/h3-5,10-11H,6-9H2,1-2H3,(H4,19,20,23,26).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide has a molecular weight of 417.50 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 10740684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).