(4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide

C22H21F3N6O3 — CID 166690425

About (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide

(4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide (PubChem CID 166690425) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
• PubChem CID: 166690425
• Molecular Formula: C22H21F3N6O3
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.16
• IUPAC Name: (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
• SMILES: [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(N)[C@@H](c2ccc(C#N)cc2C(O)CO)N1C(N)=O
• InChI: InChI=1S/C22H21F3N6O3/c1-11-18(27)19(15-6-5-12(9-26)7-16(15)17(33)10-32)31(21(29)34)20(28)30(11)14-4-2-3-13(8-14)22(23,24)25/h2-8,17,19,28,32-33H,10,27H2,1H3,(H2,29,34)/b28-20-/t17?,19-/m1/s1
• InChIKey: FYDLIZLGYVLELK-NPVILQDDSA-N
• XLogP: 2.67
• TPSA: 163.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The IUPAC name of (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide (CID 166690425) is (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide.

What is the SMILES notation for (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The canonical SMILES for (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide is [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(N)[C@@H](c2ccc(C#N)cc2C(O)CO)N1C(N)=O.

What is the InChIKey of (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The InChIKey is FYDLIZLGYVLELK-NPVILQDDSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-11-18(27)19(15-6-5-12(9-26)7-16(15)17(33)10-32)31(21(29)34)20(28)30(11)14-4-2-3-13(8-14)22(23,24)25/h2-8,17,19,28,32-33H,10,27H2,1H3,(H2,29,34)/b28-20-/t17?,19-/m1/s1.

What are the key properties of (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

(4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide is sourced from PubChem (CID 166690425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).