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

C22H26N6O3S — CID 5329833

IUPAC1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C22H26N6O3S/c1-4-23-22(29)26-17-8-10-19(11-9-17)28(2)20-12-13-24-21(27-20)25-18-7-5-6-16(14-18)15-32(3,30)31/h5-14H,4,15H2,1-3H3,(H2,23,26,29)(H,24,25,27)
InChIKeyZSTKAUCAPRNQSI-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.67
Rot. Bonds8

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

1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329833) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID5329833
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C22H26N6O3S/c1-4-23-22(29)26-17-8-10-19(11-9-17)28(2)20-12-13-24-21(27-20)25-18-7-5-6-16(14-18)15-32(3,30)31/h5-14H,4,15H2,1-3H3,(H2,23,26,29)(H,24,25,27)
InChIKeyZSTKAUCAPRNQSI-UHFFFAOYSA-N
XLogP3.67
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Urea isostere 1
CID 5329816
Urea deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
Urea deriv. 30
CID 5329836
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
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. 21
CID 5329827
1-(2,6-Dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
CID 5329831

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (CID 5329833) is 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is ZSTKAUCAPRNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-4-23-22(29)26-17-8-10-19(11-9-17)28(2)20-12-13-24-21(27-20)25-18-7-5-6-16(14-18)15-32(3,30)31/h5-14H,4,15H2,1-3H3,(H2,23,26,29)(H,24,25,27).
What are the key properties of 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 454.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).