1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea

C30H31ClFN5O6S — CID 19432633

IUPAC1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C30H31ClFN5O6S/c1-30(2,3)19-9-12-21(13-10-19)44(39,40)37-27-26(43-25-17-20(41-4)11-14-22(25)31)28(35-18-34-27)42-16-15-33-29(38)36-24-8-6-5-7-23(24)32/h5-14,17-18H,15-16H2,1-4H3,(H2,33,36,38)(H,34,35,37)
InChIKeyIUJNOQJFFQVUEO-UHFFFAOYSA-N
MW644.13 g/mol
LogP6.37
Rot. Bonds11

About 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea

1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea (PubChem CID 19432633) has the molecular formula C30H31ClFN5O6S and a molecular weight of 644.13 g/mol. Its IUPAC name is 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea
PubChem CID19432633
Molecular FormulaC30H31ClFN5O6S
Molecular Weight644.13 g/mol
Exact Mass643.17
IUPAC Name1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C30H31ClFN5O6S/c1-30(2,3)19-9-12-21(13-10-19)44(39,40)37-27-26(43-25-17-20(41-4)11-14-22(25)31)28(35-18-34-27)42-16-15-33-29(38)36-24-8-6-5-7-23(24)32/h5-14,17-18H,15-16H2,1-4H3,(H2,33,36,38)(H,34,35,37)
InChIKeyIUJNOQJFFQVUEO-UHFFFAOYSA-N
XLogP6.37
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate
CID 67814898
methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate
CID 150874019
2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid
CID 19432616
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
CID 54399372
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide
CID 19934774
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide
CID 19934728
2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
CID 70140445
CID 67849083
CID 67849083
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19934743
4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 10994718
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 11767189
N-[5-(2-bromo-5-methoxyphenoxy)-6-chloropyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19432722

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea (CID 19432633) is 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNC(=O)Nc2ccccc2F)c1.
What is the InChIKey of 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea?
The InChIKey is IUJNOQJFFQVUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O6S/c1-30(2,3)19-9-12-21(13-10-19)44(39,40)37-27-26(43-25-17-20(41-4)11-14-22(25)31)28(35-18-34-27)42-16-15-33-29(38)36-24-8-6-5-7-23(24)32/h5-14,17-18H,15-16H2,1-4H3,(H2,33,36,38)(H,34,35,37).
What are the key properties of 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea?
1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea has a molecular weight of 644.13 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 19432633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).