4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine

C23H21ClN6O2S — CID 11670208

IUPAC4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESCC1(C)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H21ClN6O2S/c1-23(2)12-32-22(30-23)29-14-3-5-18-16(9-14)21(27-13-26-18)28-15-4-6-19(17(24)10-15)31-11-20-25-7-8-33-20/h3-10,13H,11-12H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyVFOKXPHNFQRNDX-UHFFFAOYSA-N
MW480.98 g/mol
LogP5.64
Rot. Bonds6

About 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine

4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine (PubChem CID 11670208) has the molecular formula C23H21ClN6O2S and a molecular weight of 480.98 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
PubChem CID11670208
Molecular FormulaC23H21ClN6O2S
Molecular Weight480.98 g/mol
Exact Mass480.11
IUPAC Name4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESCC1(C)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H21ClN6O2S/c1-23(2)12-32-22(30-23)29-14-3-5-18-16(9-14)21(27-13-26-18)28-15-4-6-19(17(24)10-15)31-11-20-25-7-8-33-20/h3-10,13H,11-12H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyVFOKXPHNFQRNDX-UHFFFAOYSA-N
XLogP5.64
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-N'-methyl-2-(methylideneamino)benzenecarboximidamide
CID 138659117
4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
CID 137376389
(1R)-1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 59835194
(1R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 67433876
N-[3-chloro-4-(thiophen-2-ylmethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-amine
CID 57003876
(3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 159641623
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177
2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane
CID 143005183
4-N-[3-chloro-4-(pyridin-4-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 69221072
2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide
CID 143005184
N-[4-(1,3-benzothiazol-6-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
CID 58140039
6-bromo-N-[3-chloro-4-(oxolan-3-ylmethoxy)phenyl]quinazolin-4-amine
CID 166539469

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine (CID 11670208) is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine is CC1(C)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1.
What is the InChIKey of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The InChIKey is VFOKXPHNFQRNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2S/c1-23(2)12-32-22(30-23)29-14-3-5-18-16(9-14)21(27-13-26-18)28-15-4-6-19(17(24)10-15)31-11-20-25-7-8-33-20/h3-10,13H,11-12H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine has a molecular weight of 480.98 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 11670208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).