phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate

C26H25N5O4S — CID 5329818

IUPACphenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCN(c1ccc(NC(=O)Oc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H25N5O4S/c1-31(22-13-11-20(12-14-22)29-26(32)35-23-9-4-3-5-10-23)24-15-16-27-25(30-24)28-21-8-6-7-19(17-21)18-36(2,33)34/h3-17H,18H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyFWZSNFIKXFSEMO-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.14
Rot. Bonds8

About phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate

phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 5329818) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate
PubChem CID5329818
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC Namephenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCN(c1ccc(NC(=O)Oc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H25N5O4S/c1-31(22-13-11-20(12-14-22)29-26(32)35-23-9-4-3-5-10-23)24-15-16-27-25(30-24)28-21-8-6-7-19(17-21)18-36(2,33)34/h3-17H,18H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyFWZSNFIKXFSEMO-UHFFFAOYSA-N
XLogP5.14
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Urea deriv. 22
CID 5329828
2,6-dimethylphenyl N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-N-phenylcarbamate
CID 11844349
N-(3-Fluoro-4-{[2-({3-[(Methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-Yl]oxy}phenyl)-N'-(4-Fluorophenyl)cyclopropane-1,1-Dicarboxamide
CID 78673838
N-[3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
CID 3234373
1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 90644938
1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 90644939
1-N-(4-methylphenyl)-1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 90644942
1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 90644943
1-N'-[2-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644944
1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90644946
1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 90644948
1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644949

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate (CID 5329818) is phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate is CN(c1ccc(NC(=O)Oc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate?
The InChIKey is FWZSNFIKXFSEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-31(22-13-11-20(12-14-22)29-26(32)35-23-9-4-3-5-10-23)24-15-16-27-25(30-24)28-21-8-6-7-19(17-21)18-36(2,33)34/h3-17H,18H2,1-2H3,(H,29,32)(H,27,28,30).
What are the key properties of phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate?
phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 503.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 5329818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).