1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea

C28H30N6O3S — CID 5329832

IUPAC1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea
SMILESCN(c1ccc(NC(=O)NCCc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C28H30N6O3S/c1-34(25-13-11-23(12-14-25)32-28(35)30-17-15-21-7-4-3-5-8-21)26-16-18-29-27(33-26)31-24-10-6-9-22(19-24)20-38(2,36)37/h3-14,16,18-19H,15,17,20H2,1-2H3,(H,29,31,33)(H2,30,32,35)
InChIKeyDQXBQPHEQRETIN-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.90
Rot. Bonds10

About 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea

1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea (PubChem CID 5329832) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea
PubChem CID5329832
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea
SMILESCN(c1ccc(NC(=O)NCCc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C28H30N6O3S/c1-34(25-13-11-23(12-14-25)32-28(35)30-17-15-21-7-4-3-5-8-21)26-16-18-29-27(33-26)31-24-10-6-9-22(19-24)20-38(2,36)37/h3-14,16,18-19H,15,17,20H2,1-2H3,(H,29,31,33)(H2,30,32,35)
InChIKeyDQXBQPHEQRETIN-UHFFFAOYSA-N
XLogP4.90
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea (CID 5329832) is 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea is CN(c1ccc(NC(=O)NCCc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea?
The InChIKey is DQXBQPHEQRETIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-34(25-13-11-23(12-14-25)32-28(35)30-17-15-21-7-4-3-5-8-21)26-16-18-29-27(33-26)31-24-10-6-9-22(19-24)20-38(2,36)37/h3-14,16,18-19H,15,17,20H2,1-2H3,(H,29,31,33)(H2,30,32,35).
What are the key properties of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea?
1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea has a molecular weight of 530.65 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 5329832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).