N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide

C24H27F3N6O3 — CID 157209884

About N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 157209884) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide
• PubChem CID: 157209884
• Molecular Formula: C24H27F3N6O3
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide
• SMILES: CC1=CC(C)=C(CNC(=O)c2nc(-c3cnn(C)c3)nc(N3CCOC[C@@H]3C)c2C(F)(F)F)C(=O)C1
• InChI: InChI=1S/C24H27F3N6O3/c1-13-7-14(2)17(18(34)8-13)10-28-23(35)20-19(24(25,26)27)22(33-5-6-36-12-15(33)3)31-21(30-20)16-9-29-32(4)11-16/h7,9,11,15H,5-6,8,10,12H2,1-4H3,(H,28,35)/t15-/m0/s1
• InChIKey: ARTQVHWUCNRGOV-HNNXBMFYSA-N
• XLogP: 3.09
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide (CID 157209884) is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide is CC1=CC(C)=C(CNC(=O)c2nc(-c3cnn(C)c3)nc(N3CCOC[C@@H]3C)c2C(F)(F)F)C(=O)C1.

What is the InChIKey of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide?

The InChIKey is ARTQVHWUCNRGOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-13-7-14(2)17(18(34)8-13)10-28-23(35)20-19(24(25,26)27)22(33-5-6-36-12-15(33)3)31-21(30-20)16-9-29-32(4)11-16/h7,9,11,15H,5-6,8,10,12H2,1-4H3,(H,28,35)/t15-/m0/s1.

What are the key properties of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide?

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 157209884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).