N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide

C18H16N6O2S — CID 169396963

IUPACN-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C18H16N6O2S/c1-11-6-8-12(9-7-11)27(25,26)24-15-5-3-2-4-13(15)16-14(10-19)17(20)23-18(21)22-16/h2-9,24H,1H3,(H4,20,21,22,23)
InChIKeyNOMFJGKQWCUZAE-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.29
Rot. Bonds4

About N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide

N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169396963) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID169396963
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C18H16N6O2S/c1-11-6-8-12(9-7-11)27(25,26)24-15-5-3-2-4-13(15)16-14(10-19)17(20)23-18(21)22-16/h2-9,24H,1H3,(H4,20,21,22,23)
InChIKeyNOMFJGKQWCUZAE-UHFFFAOYSA-N
XLogP2.29
TPSA147.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
N-(2-cyano-3-fluoro-6-phenylphenyl)-4-methylbenzenesulfonamide
CID 90240074
2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
CID 169397583
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
4-methyl-N-[2-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
CID 101406239
N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636375
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
2,4-diamino-6-[2-[(3-methylphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397341
N-[2-(4-cyano-3-fluorophenyl)phenyl]-4-methoxybenzenesulfonamide
CID 122184518
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide (CID 169396963) is N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc(N)nc(N)c2C#N)cc1.
What is the InChIKey of N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is NOMFJGKQWCUZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-11-6-8-12(9-7-11)27(25,26)24-15-5-3-2-4-13(15)16-14(10-19)17(20)23-18(21)22-16/h2-9,24H,1H3,(H4,20,21,22,23).
What are the key properties of N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide?
N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169396963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).