3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione

C33H28Cl2N4O4 — CID 159763499

IUPAC3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
SMILESC[C@H](c1ccc(Cl)cc1)n1c(=O)[nH]c2ccccc2c1=O.C[C@H](c1ccc(Cl)cc1)n1c(=O)c2ccccc2n(C)c1=O
InChIInChI=1S/C17H15ClN2O2.C16H13ClN2O2/c1-11(12-7-9-13(18)10-8-12)20-16(21)14-5-3-4-6-15(14)19(2)17(20)22;1-10(11-6-8-12(17)9-7-11)19-15(20)13-4-2-3-5-14(13)18-16(19)21/h3-11H,1-2H3;2-10H,1H3,(H,18,21)/t11-;10-/m11/s1
InChIKeyNFEXFPJWTQJZQS-OYVFXSTNSA-N
MW615.52 g/mol
LogP5.92
Rot. Bonds4

About 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione

3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione (PubChem CID 159763499) has the molecular formula C33H28Cl2N4O4 and a molecular weight of 615.52 g/mol. Its IUPAC name is 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
PubChem CID159763499
Molecular FormulaC33H28Cl2N4O4
Molecular Weight615.52 g/mol
Exact Mass614.15
IUPAC Name3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
SMILESC[C@H](c1ccc(Cl)cc1)n1c(=O)[nH]c2ccccc2c1=O.C[C@H](c1ccc(Cl)cc1)n1c(=O)c2ccccc2n(C)c1=O
InChIInChI=1S/C17H15ClN2O2.C16H13ClN2O2/c1-11(12-7-9-13(18)10-8-12)20-16(21)14-5-3-4-6-15(14)19(2)17(20)22;1-10(11-6-8-12(17)9-7-11)19-15(20)13-4-2-3-5-14(13)18-16(19)21/h3-11H,1-2H3;2-10H,1H3,(H,18,21)/t11-;10-/m11/s1
InChIKeyNFEXFPJWTQJZQS-OYVFXSTNSA-N
XLogP5.92
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione (CID 159763499) is 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione is C[C@H](c1ccc(Cl)cc1)n1c(=O)[nH]c2ccccc2c1=O.C[C@H](c1ccc(Cl)cc1)n1c(=O)c2ccccc2n(C)c1=O.
What is the InChIKey of 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is NFEXFPJWTQJZQS-OYVFXSTNSA-N. The full InChI is InChI=1S/C17H15ClN2O2.C16H13ClN2O2/c1-11(12-7-9-13(18)10-8-12)20-16(21)14-5-3-4-6-15(14)19(2)17(20)22;1-10(11-6-8-12(17)9-7-11)19-15(20)13-4-2-3-5-14(13)18-16(19)21/h3-11H,1-2H3;2-10H,1H3,(H,18,21)/t11-;10-/m11/s1.
What are the key properties of 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione?
3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 615.52 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 159763499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).