6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one

C19H21ClFN5OS — CID 155747846

IUPAC6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one
SMILESCCN(C)SNc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIInChI=1S/C19H21ClFN5OS/c1-5-26(4)28-24-15-7-6-12(21)18(17(15)20)23-13-8-9-14-16(11(13)2)19(27)25(3)10-22-14/h6-10,23-24H,5H2,1-4H3
InChIKeyPRXSQVBTGKZELC-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.70
Rot. Bonds6

About 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one

6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one (PubChem CID 155747846) has the molecular formula C19H21ClFN5OS and a molecular weight of 421.93 g/mol. Its IUPAC name is 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one.

Molecular Properties

Compound Name6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one
PubChem CID155747846
Molecular FormulaC19H21ClFN5OS
Molecular Weight421.93 g/mol
Exact Mass421.11
IUPAC Name6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one
SMILESCCN(C)SNc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIInChI=1S/C19H21ClFN5OS/c1-5-26(4)28-24-15-7-6-12(21)18(17(15)20)23-13-8-9-14-16(11(13)2)19(27)25(3)10-22-14/h6-10,23-24H,5H2,1-4H3
InChIKeyPRXSQVBTGKZELC-UHFFFAOYSA-N
XLogP4.70
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one?
The IUPAC name of 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one (CID 155747846) is 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one.
What is the SMILES notation for 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one?
The canonical SMILES for 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one is CCN(C)SNc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl.
What is the InChIKey of 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one?
The InChIKey is PRXSQVBTGKZELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5OS/c1-5-26(4)28-24-15-7-6-12(21)18(17(15)20)23-13-8-9-14-16(11(13)2)19(27)25(3)10-22-14/h6-10,23-24H,5H2,1-4H3.
What are the key properties of 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one?
6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one has a molecular weight of 421.93 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one is sourced from PubChem (CID 155747846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).