2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one

C20H20FN3O — CID 135777122

IUPAC2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CN(Cc3ccccc3F)C3CC3)nc12
InChIInChI=1S/C20H20FN3O/c1-13-5-4-7-16-19(13)22-18(23-20(16)25)12-24(15-9-10-15)11-14-6-2-3-8-17(14)21/h2-8,15H,9-12H2,1H3,(H,22,23,25)
InChIKeyCEESVAFQXAOSGX-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.54
Rot. Bonds5

About 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one

2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135777122) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135777122
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CN(Cc3ccccc3F)C3CC3)nc12
InChIInChI=1S/C20H20FN3O/c1-13-5-4-7-16-19(13)22-18(23-20(16)25)12-24(15-9-10-15)11-14-6-2-3-8-17(14)21/h2-8,15H,9-12H2,1H3,(H,22,23,25)
InChIKeyCEESVAFQXAOSGX-UHFFFAOYSA-N
XLogP3.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one (CID 135777122) is 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CN(Cc3ccccc3F)C3CC3)nc12.
What is the InChIKey of 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is CEESVAFQXAOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-13-5-4-7-16-19(13)22-18(23-20(16)25)12-24(15-9-10-15)11-14-6-2-3-8-17(14)21/h2-8,15H,9-12H2,1H3,(H,22,23,25).
What are the key properties of 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one?
2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 337.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135777122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).