2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C19H19F2N3O3 — CID 135809490

IUPAC2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN[C@H](C)c3ccc(F)c(F)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H19F2N3O3/c1-10(11-4-5-13(20)14(21)6-11)22-9-18-23-15-8-17(27-3)16(26-2)7-12(15)19(25)24-18/h4-8,10,22H,9H2,1-3H3,(H,23,24,25)/t10-/m1/s1
InChIKeyOITOHDTYIHNRGR-SNVBAGLBSA-N
MW375.38 g/mol
LogP3.07
Rot. Bonds6

About 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135809490) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135809490
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN[C@H](C)c3ccc(F)c(F)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H19F2N3O3/c1-10(11-4-5-13(20)14(21)6-11)22-9-18-23-15-8-17(27-3)16(26-2)7-12(15)19(25)24-18/h4-8,10,22H,9H2,1-3H3,(H,23,24,25)/t10-/m1/s1
InChIKeyOITOHDTYIHNRGR-SNVBAGLBSA-N
XLogP3.07
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964332
2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135848624
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135751347
2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964329
2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964295
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
CID 135997872
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82878666
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135894270

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135809490) is 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN[C@H](C)c3ccc(F)c(F)c3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is OITOHDTYIHNRGR-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-10(11-4-5-13(20)14(21)6-11)22-9-18-23-15-8-17(27-3)16(26-2)7-12(15)19(25)24-18/h4-8,10,22H,9H2,1-3H3,(H,23,24,25)/t10-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 375.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135809490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).