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

C24H28FN3O3 — CID 135670647

IUPAC2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(Cc3ccc(F)cc3)C3CCCCC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C24H28FN3O3/c1-30-21-12-19-20(13-22(21)31-2)26-23(27-24(19)29)15-28(18-6-4-3-5-7-18)14-16-8-10-17(25)11-9-16/h8-13,18H,3-7,14-15H2,1-2H3,(H,26,27,29)
InChIKeyKUYMUFBXIVRUAG-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.41
Rot. Bonds7

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

2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135670647) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135670647
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(Cc3ccc(F)cc3)C3CCCCC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C24H28FN3O3/c1-30-21-12-19-20(13-22(21)31-2)26-23(27-24(19)29)15-28(18-6-4-3-5-7-18)14-16-8-10-17(25)11-9-16/h8-13,18H,3-7,14-15H2,1-2H3,(H,26,27,29)
InChIKeyKUYMUFBXIVRUAG-UHFFFAOYSA-N
XLogP4.41
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135811823
6,7-dimethoxy-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135722533
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
6,7-dimethoxy-2-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 136793213
1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea
CID 135789372
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
CID 137132800
2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808598
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride
CID 137132799
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
2-[[ethyl(piperidin-4-ylmethyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 137154641

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135670647) is 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN(Cc3ccc(F)cc3)C3CCCCC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is KUYMUFBXIVRUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-30-21-12-19-20(13-22(21)31-2)26-23(27-24(19)29)15-28(18-6-4-3-5-7-18)14-16-8-10-17(25)11-9-16/h8-13,18H,3-7,14-15H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 425.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135670647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).