7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H22F6N8O3 — CID 169118680

IUPAC7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCn1cnc2cc(-c3ncc(OC(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C18H18F3N5O2.C5H4F3N3O/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;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-9,18H,2-5H2,1H3,(H2,22,23,25);1H,(H3,9,11,12)
InChIKeyCHJOCGIJHRWDJJ-UHFFFAOYSA-N
MW572.47 g/mol
LogP3.74
Rot. Bonds7

About 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118680) has the molecular formula C23H22F6N8O3 and a molecular weight of 572.47 g/mol. Its IUPAC name is 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118680
Molecular FormulaC23H22F6N8O3
Molecular Weight572.47 g/mol
Exact Mass572.17
IUPAC Name7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCn1cnc2cc(-c3ncc(OC(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C18H18F3N5O2.C5H4F3N3O/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;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-9,18H,2-5H2,1H3,(H2,22,23,25);1H,(H3,9,11,12)
InChIKeyCHJOCGIJHRWDJJ-UHFFFAOYSA-N
XLogP3.74
TPSA167.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.47
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118680) is 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCn1cnc2cc(-c3ncc(OC(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is CHJOCGIJHRWDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2.C5H4F3N3O/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;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-9,18H,2-5H2,1H3,(H2,22,23,25);1H,(H3,9,11,12).
What are the key properties of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-6-fluoro-3-pentylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 572.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).