6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one

C13H13ClN2O3 — CID 54271245

IUPAC6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one
SMILESC#CC1(C(OC)OC)NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClN2O3/c1-4-13(11(18-2)19-3)9-7-8(14)5-6-10(9)15-12(17)16-13/h1,5-7,11H,2-3H3,(H2,15,16,17)
InChIKeyRKGYLTCNZKLTMG-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.92
Rot. Bonds3

About 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one

6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one (PubChem CID 54271245) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one
PubChem CID54271245
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one
SMILESC#CC1(C(OC)OC)NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClN2O3/c1-4-13(11(18-2)19-3)9-7-8(14)5-6-10(9)15-12(17)16-13/h1,5-7,11H,2-3H3,(H2,15,16,17)
InChIKeyRKGYLTCNZKLTMG-UHFFFAOYSA-N
XLogP1.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one?
The IUPAC name of 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one (CID 54271245) is 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one?
The canonical SMILES for 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one is C#CC1(C(OC)OC)NC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one?
The InChIKey is RKGYLTCNZKLTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-4-13(11(18-2)19-3)9-7-8(14)5-6-10(9)15-12(17)16-13/h1,5-7,11H,2-3H3,(H2,15,16,17).
What are the key properties of 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one?
6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one has a molecular weight of 280.71 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 54271245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).