6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide

C31H41N5O4S — CID 143951202

About 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide

6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide (PubChem CID 143951202) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide
• PubChem CID: 143951202
• Molecular Formula: C31H41N5O4S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.29
• IUPAC Name: 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(Oc2cc(C(=O)Nc3cc(C(C)(C)C)cc(NSC)c3OC)ccc2C)ncn1
• InChI: InChI=1S/C31H41N5O4S/c1-9-13-36(14-10-2)30(38)25-18-27(33-19-32-25)40-26-15-21(12-11-20(26)3)29(37)34-23-16-22(31(4,5)6)17-24(35-41-8)28(23)39-7/h11-12,15-19,35H,9-10,13-14H2,1-8H3,(H,34,37)
• InChIKey: NUWVPAYYHLDVLQ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide?

The IUPAC name of 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide (CID 143951202) is 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide is CCCN(CCC)C(=O)c1cc(Oc2cc(C(=O)Nc3cc(C(C)(C)C)cc(NSC)c3OC)ccc2C)ncn1.

What is the InChIKey of 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide?

The InChIKey is NUWVPAYYHLDVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S/c1-9-13-36(14-10-2)30(38)25-18-27(33-19-32-25)40-26-15-21(12-11-20(26)3)29(37)34-23-16-22(31(4,5)6)17-24(35-41-8)28(23)39-7/h11-12,15-19,35H,9-10,13-14H2,1-8H3,(H,34,37).

What are the key properties of 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide?

6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide has a molecular weight of 579.77 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide is sourced from PubChem (CID 143951202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).