6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one

C22H21ClF2N4O3 — CID 163891742

About 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one

6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one (PubChem CID 163891742) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one
• PubChem CID: 163891742
• Molecular Formula: C22H21ClF2N4O3
• Molecular Weight: 462.88 g/mol
• Exact Mass: 462.13
• IUPAC Name: 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one
• SMILES: COCc1cc(=O)n(Cc2cc3c(cc2Cl)C(C#CC2CC2)(C(C)(F)F)NC(=O)N3)cn1
• InChI: InChI=1S/C22H21ClF2N4O3/c1-21(24,25)22(6-5-13-3-4-13)16-9-17(23)14(7-18(16)27-20(31)28-22)10-29-12-26-15(11-32-2)8-19(29)30/h7-9,12-13H,3-4,10-11H2,1-2H3,(H2,27,28,31)
• InChIKey: QCCUAUWGIOOYAA-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.88
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one?

The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one (CID 163891742) is 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one.

What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one?

The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one is COCc1cc(=O)n(Cc2cc3c(cc2Cl)C(C#CC2CC2)(C(C)(F)F)NC(=O)N3)cn1.

What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one?

The InChIKey is QCCUAUWGIOOYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c1-21(24,25)22(6-5-13-3-4-13)16-9-17(23)14(7-18(16)27-20(31)28-22)10-29-12-26-15(11-32-2)8-19(29)30/h7-9,12-13H,3-4,10-11H2,1-2H3,(H2,27,28,31).

What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one?

6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one has a molecular weight of 462.88 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-7-[[4-(methoxymethyl)-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 163891742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).