1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

C19H27N5O3S — CID 157413501

About 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 157413501) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 157413501
• Molecular Formula: C19H27N5O3S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.18
• IUPAC Name: 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• SMILES: CNc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(C)cc2C(C)C)ncn1
• InChI: InChI=1S/C19H27N5O3S/c1-11(2)14-7-13(5)8-15(12(3)4)18(14)23-19(25)24-28(26,27)17-9-16(20-6)21-10-22-17/h7-12H,1-6H3,(H,20,21,22)(H2,23,24,25)
• InChIKey: SVZMVBUYLISBQT-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (CID 157413501) is 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is CNc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(C)cc2C(C)C)ncn1.

What is the InChIKey of 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is SVZMVBUYLISBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-11(2)14-7-13(5)8-15(12(3)4)18(14)23-19(25)24-28(26,27)17-9-16(20-6)21-10-22-17/h7-12H,1-6H3,(H,20,21,22)(H2,23,24,25).

What are the key properties of 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 405.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(methylamino)pyrimidin-4-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 157413501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).