6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide

C27H31N7OS — CID 58148638

About 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide

6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide (PubChem CID 58148638) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide
• PubChem CID: 58148638
• Molecular Formula: C27H31N7OS
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.23
• IUPAC Name: 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide
• SMILES: CC(C)Cc1nnc(-c2ccccc2NC(=O)c2cc(NCCN(C)C)nc(-c3ccccc3)n2)s1
• InChI: InChI=1S/C27H31N7OS/c1-18(2)16-24-32-33-27(36-24)20-12-8-9-13-21(20)30-26(35)22-17-23(28-14-15-34(3)4)31-25(29-22)19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,30,35)(H,28,29,31)
• InChIKey: GXHBVMNQGCMVJN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide?

The IUPAC name of 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide (CID 58148638) is 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide is CC(C)Cc1nnc(-c2ccccc2NC(=O)c2cc(NCCN(C)C)nc(-c3ccccc3)n2)s1.

What is the InChIKey of 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide?

The InChIKey is GXHBVMNQGCMVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-18(2)16-24-32-33-27(36-24)20-12-8-9-13-21(20)30-26(35)22-17-23(28-14-15-34(3)4)31-25(29-22)19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,30,35)(H,28,29,31).

What are the key properties of 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide?

6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide has a molecular weight of 501.66 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(dimethylamino)ethylamino]-N-[2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 58148638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).