1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea

C19H19Cl2N5OS — CID 66929485

IUPAC1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCSc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C19H19Cl2N5OS/c1-19(2,3)26-17(27)24-16-11(14-12(20)6-5-7-13(14)21)8-10-9-22-18(28-4)25-15(10)23-16/h5-9H,1-4H3,(H2,22,23,24,25,26,27)
InChIKeyCHMIYRBEHGCLLP-UHFFFAOYSA-N
MW436.37 g/mol
LogP5.64
Rot. Bonds3

About 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 66929485) has the molecular formula C19H19Cl2N5OS and a molecular weight of 436.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID66929485
Molecular FormulaC19H19Cl2N5OS
Molecular Weight436.37 g/mol
Exact Mass435.07
IUPAC Name1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCSc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C19H19Cl2N5OS/c1-19(2,3)26-17(27)24-16-11(14-12(20)6-5-7-13(14)21)8-10-9-22-18(28-4)25-15(10)23-16/h5-9H,1-4H3,(H2,22,23,24,25,26,27)
InChIKeyCHMIYRBEHGCLLP-UHFFFAOYSA-N
XLogP5.64
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea (CID 66929485) is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea is CSc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1.
What is the InChIKey of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is CHMIYRBEHGCLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5OS/c1-19(2,3)26-17(27)24-16-11(14-12(20)6-5-7-13(14)21)8-10-9-22-18(28-4)25-15(10)23-16/h5-9H,1-4H3,(H2,22,23,24,25,26,27).
What are the key properties of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 436.37 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 66929485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).