N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

C22H18ClF3N6O3S — CID 58182635

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 58182635) has the molecular formula C22H18ClF3N6O3S and a molecular weight of 538.94 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 58182635
• Molecular Formula: C22H18ClF3N6O3S
• Molecular Weight: 538.94 g/mol
• Exact Mass: 538.08
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](CC(=O)c1ncnc2c1CN(C)C(=O)N2)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C22H18ClF3N6O3S/c1-10(5-15(33)17-12-8-32(2)21(35)31-18(12)29-9-28-17)20-27-7-16(36-20)19(34)30-11-3-4-14(23)13(6-11)22(24,25)26/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,30,34)(H,28,29,31,35)/t10-/m0/s1
• InChIKey: ZGOYICTWHPAZCG-JTQLQIEISA-N
• XLogP: 5.21
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 58182635) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is C[C@@H](CC(=O)c1ncnc2c1CN(C)C(=O)N2)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is ZGOYICTWHPAZCG-JTQLQIEISA-N. The full InChI is InChI=1S/C22H18ClF3N6O3S/c1-10(5-15(33)17-12-8-32(2)21(35)31-18(12)29-9-28-17)20-27-7-16(36-20)19(34)30-11-3-4-14(23)13(6-11)22(24,25)26/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,30,34)(H,28,29,31,35)/t10-/m0/s1.

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 538.94 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58182635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).