2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one

C21H19N5O3S — CID 2086912

IUPAC2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one
SMILESCN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H19N5O3S/c1-24(2)11-19-22-17-9-4-3-8-16(17)21(27)25(19)12-20-23-18(13-30-20)14-6-5-7-15(10-14)26(28)29/h3-10,13H,11-12H2,1-2H3
InChIKeyBSFKSPMFIITGFW-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.54
Rot. Bonds6

About 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one

2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one (PubChem CID 2086912) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one
PubChem CID2086912
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one
SMILESCN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H19N5O3S/c1-24(2)11-19-22-17-9-4-3-8-16(17)21(27)25(19)12-20-23-18(13-30-20)14-6-5-7-15(10-14)26(28)29/h3-10,13H,11-12H2,1-2H3
InChIKeyBSFKSPMFIITGFW-UHFFFAOYSA-N
XLogP3.54
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one (CID 2086912) is 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one is CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one?
The InChIKey is BSFKSPMFIITGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-24(2)11-19-22-17-9-4-3-8-16(17)21(27)25(19)12-20-23-18(13-30-20)14-6-5-7-15(10-14)26(28)29/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one?
2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one has a molecular weight of 421.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 2086912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).