3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide

C18H19N5O3S — CID 25138033

IUPAC3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(C)c(Nc2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c1
InChIInChI=1S/C18H19N5O3S/c1-12-6-7-14(26-2)11-16(12)22-17-8-9-20-18(23-17)21-13-4-3-5-15(10-13)27(19,24)25/h3-11H,1-2H3,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyDIRLKLXNSLRQFM-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.93
Rot. Bonds6

About 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25138033) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25138033
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(C)c(Nc2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c1
InChIInChI=1S/C18H19N5O3S/c1-12-6-7-14(26-2)11-16(12)22-17-8-9-20-18(23-17)21-13-4-3-5-15(10-13)27(19,24)25/h3-11H,1-2H3,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyDIRLKLXNSLRQFM-UHFFFAOYSA-N
XLogP2.93
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 25138033) is 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc(C)c(Nc2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c1.
What is the InChIKey of 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is DIRLKLXNSLRQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-12-6-7-14(26-2)11-16(12)22-17-8-9-20-18(23-17)21-13-4-3-5-15(10-13)27(19,24)25/h3-11H,1-2H3,(H2,19,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 385.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-methoxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25138033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).