1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea

C28H31N7O3S — CID 71454944

IUPAC1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1C
InChIInChI=1S/C28H31N7O3S/c1-5-35(6-2)39(37,38)26-18-23(10-7-19(26)3)32-27-31-16-14-24(34-27)21-13-15-30-25(17-21)20-8-11-22(12-9-20)33-28(36)29-4/h7-18H,5-6H2,1-4H3,(H2,29,33,36)(H,31,32,34)
InChIKeyYKVXFJUHOCXIAS-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.04
Rot. Bonds9

About 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea

1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (PubChem CID 71454944) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
PubChem CID71454944
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1C
InChIInChI=1S/C28H31N7O3S/c1-5-35(6-2)39(37,38)26-18-23(10-7-19(26)3)32-27-31-16-14-24(34-27)21-13-15-30-25(17-21)20-8-11-22(12-9-20)33-28(36)29-4/h7-18H,5-6H2,1-4H3,(H2,29,33,36)(H,31,32,34)
InChIKeyYKVXFJUHOCXIAS-UHFFFAOYSA-N
XLogP5.04
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (CID 71454944) is 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1C.
What is the InChIKey of 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The InChIKey is YKVXFJUHOCXIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-5-35(6-2)39(37,38)26-18-23(10-7-19(26)3)32-27-31-16-14-24(34-27)21-13-15-30-25(17-21)20-8-11-22(12-9-20)33-28(36)29-4/h7-18H,5-6H2,1-4H3,(H2,29,33,36)(H,31,32,34).
What are the key properties of 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea has a molecular weight of 545.67 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[3-(diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is sourced from PubChem (CID 71454944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).