phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate

C25H24N6O4S — CID 10217849

IUPACphenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(NC(=O)Oc4ccccc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H24N6O4S/c1-17-8-9-19(16-22(17)36(26,33)34)28-24-27-15-14-23(30-24)31(2)20-12-10-18(11-13-20)29-25(32)35-21-6-4-3-5-7-21/h3-16H,1-2H3,(H,29,32)(H2,26,33,34)(H,27,28,30)
InChIKeyJLHIIIXVHUQRSA-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.55
Rot. Bonds7

About phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate

phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 10217849) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate
PubChem CID10217849
Molecular FormulaC25H24N6O4S
Molecular Weight504.57 g/mol
Exact Mass504.16
IUPAC Namephenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(NC(=O)Oc4ccccc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H24N6O4S/c1-17-8-9-19(16-22(17)36(26,33)34)28-24-27-15-14-23(30-24)31(2)20-12-10-18(11-13-20)29-25(32)35-21-6-4-3-5-7-21/h3-16H,1-2H3,(H,29,32)(H2,26,33,34)(H,27,28,30)
InChIKeyJLHIIIXVHUQRSA-UHFFFAOYSA-N
XLogP4.55
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate (CID 10217849) is phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate is Cc1ccc(Nc2nccc(N(C)c3ccc(NC(=O)Oc4ccccc4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate?
The InChIKey is JLHIIIXVHUQRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-17-8-9-19(16-22(17)36(26,33)34)28-24-27-15-14-23(30-24)31(2)20-12-10-18(11-13-20)29-25(32)35-21-6-4-3-5-7-21/h3-16H,1-2H3,(H,29,32)(H2,26,33,34)(H,27,28,30).
What are the key properties of phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate?
phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 504.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 10217849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).