N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide

C14H16N6O3S — CID 11792006

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide
SMILESCc1cc(Nc2ncccn2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H16N6O3S/c1-8-6-10(19-14-17-4-3-5-18-14)11(24(2,22)23)7-9(8)12(21)20-13(15)16/h3-7H,1-2H3,(H,17,18,19)(H4,15,16,20,21)
InChIKeyKVSBIOOFQZIJHB-UHFFFAOYSA-N
MW348.39 g/mol
LogP0.35
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide (PubChem CID 11792006) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide
PubChem CID11792006
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide
SMILESCc1cc(Nc2ncccn2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H16N6O3S/c1-8-6-10(19-14-17-4-3-5-18-14)11(24(2,22)23)7-9(8)12(21)20-13(15)16/h3-7H,1-2H3,(H,17,18,19)(H4,15,16,20,21)
InChIKeyKVSBIOOFQZIJHB-UHFFFAOYSA-N
XLogP0.35
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide (CID 11792006) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide is Cc1cc(Nc2ncccn2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide?
The InChIKey is KVSBIOOFQZIJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-8-6-10(19-14-17-4-3-5-18-14)11(24(2,22)23)7-9(8)12(21)20-13(15)16/h3-7H,1-2H3,(H,17,18,19)(H4,15,16,20,21).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide has a molecular weight of 348.39 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 11792006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).