(4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C21H18F3N5O3 — CID 164702033

About (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 164702033) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
• PubChem CID: 164702033
• Molecular Formula: C21H18F3N5O3
• Molecular Weight: 445.40 g/mol
• Exact Mass: 445.14
• IUPAC Name: (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
• SMILES: CC(=O)c1ncn(Cc2ccc3c(c2)NC(=O)N[C@]3(C#CC2CC2)C(F)(F)F)c(=O)c1N
• InChI: InChI=1S/C21H18F3N5O3/c1-11(30)17-16(25)18(31)29(10-26-17)9-13-4-5-14-15(8-13)27-19(32)28-20(14,21(22,23)24)7-6-12-2-3-12/h4-5,8,10,12H,2-3,9,25H2,1H3,(H2,27,28,32)/t20-/m0/s1
• InChIKey: FTGFZVQZZANENM-FQEVSTJZSA-N
• XLogP: 2.38
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.40
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?

The IUPAC name of (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 164702033) is (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

What is the SMILES notation for (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?

The canonical SMILES for (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is CC(=O)c1ncn(Cc2ccc3c(c2)NC(=O)N[C@]3(C#CC2CC2)C(F)(F)F)c(=O)c1N.

What is the InChIKey of (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?

The InChIKey is FTGFZVQZZANENM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-11(30)17-16(25)18(31)29(10-26-17)9-13-4-5-14-15(8-13)27-19(32)28-20(14,21(22,23)24)7-6-12-2-3-12/h4-5,8,10,12H,2-3,9,25H2,1H3,(H2,27,28,32)/t20-/m0/s1.

What are the key properties of (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?

(4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 445.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-[(4-acetyl-5-amino-6-oxopyrimidin-1-yl)methyl]-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 164702033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).