N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine

C19H15FN4OS — CID 134269481

IUPACN-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine
SMILESC#CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S)cc(C)c12
InChIInChI=1S/C19H15FN4OS/c1-4-12(3)25-17-8-13(20)5-6-15(17)23-19-18-11(2)7-14(24-26)9-16(18)21-10-22-19/h1,5-10,12H,2-3H3,(H,21,22,23)
InChIKeyJWMLHICBNINERX-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.58
Rot. Bonds5

About N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine

N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine (PubChem CID 134269481) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine.

Molecular Properties

Compound NameN-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine
PubChem CID134269481
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC NameN-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine
SMILESC#CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S)cc(C)c12
InChIInChI=1S/C19H15FN4OS/c1-4-12(3)25-17-8-13(20)5-6-15(17)23-19-18-11(2)7-14(24-26)9-16(18)21-10-22-19/h1,5-10,12H,2-3H3,(H,21,22,23)
InChIKeyJWMLHICBNINERX-UHFFFAOYSA-N
XLogP4.58
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269498
N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269316
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
CID 134269393
cyclopentanol;2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]acetamide
CID 144764685
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
CID 129117178
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
CID 90140714
N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
CID 144764594
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256753

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine?
The IUPAC name of N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine (CID 134269481) is N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine.
What is the SMILES notation for N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine?
The canonical SMILES for N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine is C#CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S)cc(C)c12.
What is the InChIKey of N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine?
The InChIKey is JWMLHICBNINERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS/c1-4-12(3)25-17-8-13(20)5-6-15(17)23-19-18-11(2)7-14(24-26)9-16(18)21-10-22-19/h1,5-10,12H,2-3H3,(H,21,22,23).
What are the key properties of N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine?
N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine has a molecular weight of 366.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine is sourced from PubChem (CID 134269481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).