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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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).