2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C19H19ClFN3O3 — CID 135724890

IUPAC2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(C)Cc3c(F)cccc3Cl)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H19ClFN3O3/c1-24(9-12-13(20)5-4-6-14(12)21)10-18-22-15-8-17(27-3)16(26-2)7-11(15)19(25)23-18/h4-8H,9-10H2,1-3H3,(H,22,23,25)
InChIKeyFDEIANHAKCRPJU-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.36
Rot. Bonds6

About 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135724890) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135724890
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Name2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(C)Cc3c(F)cccc3Cl)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H19ClFN3O3/c1-24(9-12-13(20)5-4-6-14(12)21)10-18-22-15-8-17(27-3)16(26-2)7-11(15)19(25)23-18/h4-8H,9-10H2,1-3H3,(H,22,23,25)
InChIKeyFDEIANHAKCRPJU-UHFFFAOYSA-N
XLogP3.36
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[furan-2-ylmethyl(methyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135809081
6,7-dimethoxy-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135722533
7-chloro-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135724878
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-[[ethyl(pyrimidin-2-yl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135697707
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
CID 135932314
2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135894270
2-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135739497
6-chloro-2-[(2-methoxy-N-methylanilino)methyl]-3H-quinazolin-4-one
CID 156870507
2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-propylacetamide
CID 135809025
2-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808562

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135724890) is 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN(C)Cc3c(F)cccc3Cl)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is FDEIANHAKCRPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c1-24(9-12-13(20)5-4-6-14(12)21)10-18-22-15-8-17(27-3)16(26-2)7-11(15)19(25)23-18/h4-8H,9-10H2,1-3H3,(H,22,23,25).
What are the key properties of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 391.83 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135724890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).