1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea

C26H24Cl2N6O3S — CID 5329831

IUPAC1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H24Cl2N6O3S/c1-34(20-11-9-18(10-12-20)31-26(35)33-24-21(27)7-4-8-22(24)28)23-13-14-29-25(32-23)30-19-6-3-5-17(15-19)16-38(2,36)37/h3-15H,16H2,1-2H3,(H,29,30,32)(H2,31,33,35)
InChIKeyNXPQZPWXVHIWGN-UHFFFAOYSA-N
MW571.49 g/mol
LogP6.48
Rot. Bonds8

About 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea

1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329831) has the molecular formula C26H24Cl2N6O3S and a molecular weight of 571.49 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID5329831
Molecular FormulaC26H24Cl2N6O3S
Molecular Weight571.49 g/mol
Exact Mass570.10
IUPAC Name1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H24Cl2N6O3S/c1-34(20-11-9-18(10-12-20)31-26(35)33-24-21(27)7-4-8-22(24)28)23-13-14-29-25(32-23)30-19-6-3-5-17(15-19)16-38(2,36)37/h3-15H,16H2,1-2H3,(H,29,30,32)(H2,31,33,35)
InChIKeyNXPQZPWXVHIWGN-UHFFFAOYSA-N
XLogP6.48
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Urea isostere 1
CID 5329816
Urea deriv. 30
CID 5329836
Urea isostere 11
CID 5329817
Urea isostere 13
CID 5329819
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea deriv. 18
CID 5329824
Urea deriv. 26
CID 5329832
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835
Urea deriv. 31
CID 5329837
Urea deriv. 35
CID 5329841

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (CID 5329831) is 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is CN(c1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is NXPQZPWXVHIWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O3S/c1-34(20-11-9-18(10-12-20)31-26(35)33-24-21(27)7-4-8-22(24)28)23-13-14-29-25(32-23)30-19-6-3-5-17(15-19)16-38(2,36)37/h3-15H,16H2,1-2H3,(H,29,30,32)(H2,31,33,35).
What are the key properties of 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 571.49 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).