2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one

C18H18F2N4O — CID 138027653

IUPAC2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
SMILESCC(C)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1c(F)cncc1F
InChIInChI=1S/C18H18F2N4O/c1-11(2)24(9-13-14(19)7-21-8-15(13)20)10-17-22-16-6-4-3-5-12(16)18(25)23-17/h3-8,11H,9-10H2,1-2H3,(H,22,23,25)
InChIKeyVZLARPHGEOLMOO-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.01
Rot. Bonds5

About 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one

2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one (PubChem CID 138027653) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
PubChem CID138027653
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
SMILESCC(C)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1c(F)cncc1F
InChIInChI=1S/C18H18F2N4O/c1-11(2)24(9-13-14(19)7-21-8-15(13)20)10-17-22-16-6-4-3-5-12(16)18(25)23-17/h3-8,11H,9-10H2,1-2H3,(H,22,23,25)
InChIKeyVZLARPHGEOLMOO-UHFFFAOYSA-N
XLogP3.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[2-aminoethyl(butan-2-yl)amino]methyl]-3H-quinazolin-4-one
CID 137062638
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 135962185
3-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135722195
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
CID 136902475
2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride
CID 137133495
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-(2-methyl-1H-indol-3-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylacetamide
CID 137287040
1-(2-fluorophenyl)-5-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpyrazole-4-carboxamide
CID 137284812
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylhexanamide
CID 135962216
2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135890821
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 137305204

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one (CID 138027653) is 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one is CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1c(F)cncc1F.
What is the InChIKey of 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is VZLARPHGEOLMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-11(2)24(9-13-14(19)7-21-8-15(13)20)10-17-22-16-6-4-3-5-12(16)18(25)23-17/h3-8,11H,9-10H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one?
2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 344.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138027653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).