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

C22H27ClN6O3S — CID 44532845

IUPAC1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride
SMILESCCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1.Cl
InChIInChI=1S/C22H26N6O3S.ClH/c1-4-23-22(29)26-18-9-11-19(12-10-18)28(2)20-13-14-24-21(27-20)25-17-7-5-16(6-8-17)15-32(3,30)31;/h5-14H,4,15H2,1-3H3,(H2,23,26,29)(H,24,25,27);1H
InChIKeyCWQOZNHUARMOAD-UHFFFAOYSA-N
MW491.02 g/mol
LogP4.10
Rot. Bonds8

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

1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride (PubChem CID 44532845) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride
PubChem CID44532845
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride
SMILESCCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1.Cl
InChIInChI=1S/C22H26N6O3S.ClH/c1-4-23-22(29)26-18-9-11-19(12-10-18)28(2)20-13-14-24-21(27-20)25-17-7-5-16(6-8-17)15-32(3,30)31;/h5-14H,4,15H2,1-3H3,(H2,23,26,29)(H,24,25,27);1H
InChIKeyCWQOZNHUARMOAD-UHFFFAOYSA-N
XLogP4.10
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.10
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. 21
CID 5329827
1-(2,6-Dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
CID 5329831
Urea deriv. 26
CID 5329832
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride?
The IUPAC name of 1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride (CID 44532845) is 1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride?
The canonical SMILES for 1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride is CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1.Cl.
What is the InChIKey of 1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride?
The InChIKey is CWQOZNHUARMOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S.ClH/c1-4-23-22(29)26-18-9-11-19(12-10-18)28(2)20-13-14-24-21(27-20)25-17-7-5-16(6-8-17)15-32(3,30)31;/h5-14H,4,15H2,1-3H3,(H2,23,26,29)(H,24,25,27);1H.
What are the key properties of 1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride?
1-ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride has a molecular weight of 491.02 g/mol, XLogP of 4.10, 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-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride is sourced from PubChem (CID 44532845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).