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

C26H26N6O3S — CID 5329816

IUPAC1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H26N6O3S/c1-32(23-13-11-21(12-14-23)30-26(33)29-20-8-4-3-5-9-20)24-15-16-27-25(31-24)28-22-10-6-7-19(17-22)18-36(2,34)35/h3-17H,18H2,1-2H3,(H,27,28,31)(H2,29,30,33)
InChIKeyNJVJUCVNZRPMBF-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.18
Rot. Bonds8

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

1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea (PubChem CID 5329816) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea
PubChem CID5329816
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H26N6O3S/c1-32(23-13-11-21(12-14-23)30-26(33)29-20-8-4-3-5-9-20)24-15-16-27-25(31-24)28-22-10-6-7-19(17-22)18-36(2,34)35/h3-17H,18H2,1-2H3,(H,27,28,31)(H2,29,30,33)
InChIKeyNJVJUCVNZRPMBF-UHFFFAOYSA-N
XLogP5.18
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.18
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-phenylurea?
The IUPAC name of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea (CID 5329816) is 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea is CN(c1ccc(NC(=O)Nc2ccccc2)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-phenylurea?
The InChIKey is NJVJUCVNZRPMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-32(23-13-11-21(12-14-23)30-26(33)29-20-8-4-3-5-9-20)24-15-16-27-25(31-24)28-22-10-6-7-19(17-22)18-36(2,34)35/h3-17H,18H2,1-2H3,(H,27,28,31)(H2,29,30,33).
What are the key properties of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea has a molecular weight of 502.60 g/mol, XLogP of 5.18, 8 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-phenylurea is sourced from PubChem (CID 5329816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).