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

C24H22F8N8O3 — CID 169118330

IUPAC7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ncc1C(F)F
InChIInChI=1S/C19H18F5N5O2.C5H4F3N3O/c20-13-6-11-14(7-10(13)17-26-8-12(15(21)22)16(25)28-17)27-9-29(18(11)30)4-2-1-3-5-31-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-9,15,19H,1-5H2,(H2,25,26,28);1H,(H3,9,11,12)
InChIKeyUVGMTKHFMKEVHO-UHFFFAOYSA-N
MW622.48 g/mol
LogP4.29
Rot. Bonds9

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

7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118330) has the molecular formula C24H22F8N8O3 and a molecular weight of 622.48 g/mol. Its IUPAC name is 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118330
Molecular FormulaC24H22F8N8O3
Molecular Weight622.48 g/mol
Exact Mass622.17
IUPAC Name7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ncc1C(F)F
InChIInChI=1S/C19H18F5N5O2.C5H4F3N3O/c20-13-6-11-14(7-10(13)17-26-8-12(15(21)22)16(25)28-17)27-9-29(18(11)30)4-2-1-3-5-31-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-9,15,19H,1-5H2,(H2,25,26,28);1H,(H3,9,11,12)
InChIKeyUVGMTKHFMKEVHO-UHFFFAOYSA-N
XLogP4.29
TPSA167.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.48
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2,4-bis(methylamino)pyrimidine-5-carboxamide
CID 44454651
2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
CID 170052663
6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
CID 170052702
7-(6-Amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one
CID 123925877
N-ethyl-4-fluoro-2-[(2Z)-2-(2-methyliminoethylidene)hydrazinyl]-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
CID 146588962
N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide
CID 151164314
4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 164800823
[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 166810489
[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 166810620
3-[N-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 168249942
5-(trifluoromethyl)-3-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]anilino]-1H-pyridazin-6-one
CID 168249995
7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118117

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118330) is 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ncc1C(F)F.
What is the InChIKey of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UVGMTKHFMKEVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N5O2.C5H4F3N3O/c20-13-6-11-14(7-10(13)17-26-8-12(15(21)22)16(25)28-17)27-9-29(18(11)30)4-2-1-3-5-31-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-9,15,19H,1-5H2,(H2,25,26,28);1H,(H3,9,11,12).
What are the key properties of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 622.48 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).