7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one

C18H18F3N5O2 — CID 169118681

IUPAC7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one
SMILESCCCCCn1cnc2cc(-c3ncc(OC(F)F)c(N)n3)c(F)cc2c1=O
InChIInChI=1S/C18H18F3N5O2/c1-2-3-4-5-26-9-24-13-7-10(12(19)6-11(13)17(26)27)16-23-8-14(15(22)25-16)28-18(20)21/h6-9,18H,2-5H2,1H3,(H2,22,23,25)
InChIKeyQURZNDYXKOJDGR-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.37
Rot. Bonds7

About 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one

7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one (PubChem CID 169118681) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one.

Molecular Properties

Compound Name7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one
PubChem CID169118681
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one
SMILESCCCCCn1cnc2cc(-c3ncc(OC(F)F)c(N)n3)c(F)cc2c1=O
InChIInChI=1S/C18H18F3N5O2/c1-2-3-4-5-26-9-24-13-7-10(12(19)6-11(13)17(26)27)16-23-8-14(15(22)25-16)28-18(20)21/h6-9,18H,2-5H2,1H3,(H2,22,23,25)
InChIKeyQURZNDYXKOJDGR-UHFFFAOYSA-N
XLogP3.37
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118680
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
CID 169118331
6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118191
7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one
CID 169118285
7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118734
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one
CID 169119025
6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
CID 169119339
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one
CID 174145547
2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
CID 169118586
7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one
CID 170048573
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
7-(4-aminoquinazolin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
CID 170052481

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one?
The IUPAC name of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one (CID 169118681) is 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one.
What is the SMILES notation for 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one?
The canonical SMILES for 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one is CCCCCn1cnc2cc(-c3ncc(OC(F)F)c(N)n3)c(F)cc2c1=O.
What is the InChIKey of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one?
The InChIKey is QURZNDYXKOJDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-2-3-4-5-26-9-24-13-7-10(12(19)6-11(13)17(26)27)16-23-8-14(15(22)25-16)28-18(20)21/h6-9,18H,2-5H2,1H3,(H2,22,23,25).
What are the key properties of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one?
7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one has a molecular weight of 393.37 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one is sourced from PubChem (CID 169118681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).