6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea

C40H35N9O5S — CID 158638793

IUPAC6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Oc3cc(Nc4ccccc4)ncn3)cc2)c1.Nc1ccc(Oc2cc(Nc3ccccc3)ncn2)cc1
InChIInChI=1S/C24H21N5O4S.C16H14N4O/c1-34(31,32)21-9-5-8-19(14-21)29-24(30)28-18-10-12-20(13-11-18)33-23-15-22(25-16-26-23)27-17-6-3-2-4-7-17;17-12-6-8-14(9-7-12)21-16-10-15(18-11-19-16)20-13-4-2-1-3-5-13/h2-16H,1H3,(H,25,26,27)(H2,28,29,30);1-11H,17H2,(H,18,19,20)
InChIKeyIACNPVZUFQHHHK-UHFFFAOYSA-N
MW753.85 g/mol
LogP8.65
Rot. Bonds11

About 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea

6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea (PubChem CID 158638793) has the molecular formula C40H35N9O5S and a molecular weight of 753.85 g/mol. Its IUPAC name is 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea
PubChem CID158638793
Molecular FormulaC40H35N9O5S
Molecular Weight753.85 g/mol
Exact Mass753.25
IUPAC Name6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Oc3cc(Nc4ccccc4)ncn3)cc2)c1.Nc1ccc(Oc2cc(Nc3ccccc3)ncn2)cc1
InChIInChI=1S/C24H21N5O4S.C16H14N4O/c1-34(31,32)21-9-5-8-19(14-21)29-24(30)28-18-10-12-20(13-11-18)33-23-15-22(25-16-26-23)27-17-6-3-2-4-7-17;17-12-6-8-14(9-7-12)21-16-10-15(18-11-19-16)20-13-4-2-1-3-5-13/h2-16H,1H3,(H,25,26,27)(H2,28,29,30);1-11H,17H2,(H,18,19,20)
InChIKeyIACNPVZUFQHHHK-UHFFFAOYSA-N
XLogP8.65
TPSA195.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.85
LogP ≤ 58.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea;N-[6-[4-(phenylcarbamoylamino)phenoxy]pyrimidin-4-yl]acetamide
CID 158018338
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
CID 162127603
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625
4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 160708117
1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
CID 80875896
5-amino-N-(3-methylsulfonylphenyl)pyridine-2-carboxamide
CID 81317410
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
N-(3-methylsulfonylphenyl)-2-phenoxyacetamide
CID 26722723
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 22936793
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea?
The IUPAC name of 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea (CID 158638793) is 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea.
What is the SMILES notation for 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea?
The canonical SMILES for 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea is CS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Oc3cc(Nc4ccccc4)ncn3)cc2)c1.Nc1ccc(Oc2cc(Nc3ccccc3)ncn2)cc1.
What is the InChIKey of 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea?
The InChIKey is IACNPVZUFQHHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S.C16H14N4O/c1-34(31,32)21-9-5-8-19(14-21)29-24(30)28-18-10-12-20(13-11-18)33-23-15-22(25-16-26-23)27-17-6-3-2-4-7-17;17-12-6-8-14(9-7-12)21-16-10-15(18-11-19-16)20-13-4-2-1-3-5-13/h2-16H,1H3,(H,25,26,27)(H2,28,29,30);1-11H,17H2,(H,18,19,20).
What are the key properties of 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea?
6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea has a molecular weight of 753.85 g/mol, XLogP of 8.65, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea is sourced from PubChem (CID 158638793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).