2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one

C19H21FN4O3 — CID 166626914

IUPAC2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one
SMILESCCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C19H21FN4O3/c1-3-10-6-16(26)14(20)7-12(10)11-4-13-17(23-19(21)24-18(13)27)15(5-11)22-9(2)8-25/h4-7,9,22,25-26H,3,8H2,1-2H3,(H3,21,23,24,27)/t9-/m0/s1
InChIKeyRUTIMVOEBJJVFP-VIFPVBQESA-N
MW372.40 g/mol
LogP2.37
Rot. Bonds5

About 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one

2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one (PubChem CID 166626914) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one
PubChem CID166626914
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one
SMILESCCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C19H21FN4O3/c1-3-10-6-16(26)14(20)7-12(10)11-4-13-17(23-19(21)24-18(13)27)15(5-11)22-9(2)8-25/h4-7,9,22,25-26H,3,8H2,1-2H3,(H3,21,23,24,27)/t9-/m0/s1
InChIKeyRUTIMVOEBJJVFP-VIFPVBQESA-N
XLogP2.37
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one?
The IUPAC name of 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one (CID 166626914) is 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one is CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)[nH]c(=O)c2c1.
What is the InChIKey of 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one?
The InChIKey is RUTIMVOEBJJVFP-VIFPVBQESA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-3-10-6-16(26)14(20)7-12(10)11-4-13-17(23-19(21)24-18(13)27)15(5-11)22-9(2)8-25/h4-7,9,22,25-26H,3,8H2,1-2H3,(H3,21,23,24,27)/t9-/m0/s1.
What are the key properties of 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one?
2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one has a molecular weight of 372.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-8-[[(2S)-1-hydroxypropan-2-yl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 166626914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).