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

C23H21ClN6O2S — CID 59835151

IUPAC4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
SMILESC[C@@H]1OC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N[C@@H]1C
InChIInChI=1S/C23H21ClN6O2S/c1-13-14(2)32-23(28-13)30-15-3-5-19-17(9-15)22(27-12-26-19)29-16-4-6-20(18(24)10-16)31-11-21-25-7-8-33-21/h3-10,12-14H,11H2,1-2H3,(H,28,30)(H,26,27,29)/t13-,14+/m1/s1
InChIKeyWJAYOTNQKHCQDP-KGLIPLIRSA-N
MW480.98 g/mol
LogP5.64
Rot. Bonds6

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

4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine (PubChem CID 59835151) 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-[(4R,5S)-4,5-dimethyl-4,5-dihydro-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-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
PubChem CID59835151
Molecular FormulaC23H21ClN6O2S
Molecular Weight480.98 g/mol
Exact Mass480.11
IUPAC Name4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
SMILESC[C@@H]1OC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N[C@@H]1C
InChIInChI=1S/C23H21ClN6O2S/c1-13-14(2)32-23(28-13)30-15-3-5-19-17(9-15)22(27-12-26-19)29-16-4-6-20(18(24)10-16)31-11-21-25-7-8-33-21/h3-10,12-14H,11H2,1-2H3,(H,28,30)(H,26,27,29)/t13-,14+/m1/s1
InChIKeyWJAYOTNQKHCQDP-KGLIPLIRSA-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

Analyze 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-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-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine (CID 59835151) is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-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-[(4R,5S)-4,5-dimethyl-4,5-dihydro-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-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine is C[C@@H]1OC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N[C@@H]1C.
What is the InChIKey of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine?
The InChIKey is WJAYOTNQKHCQDP-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H21ClN6O2S/c1-13-14(2)32-23(28-13)30-15-3-5-19-17(9-15)22(27-12-26-19)29-16-4-6-20(18(24)10-16)31-11-21-25-7-8-33-21/h3-10,12-14H,11H2,1-2H3,(H,28,30)(H,26,27,29)/t13-,14+/m1/s1.
What are the key properties of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine?
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R,5S)-4,5-dimethyl-4,5-dihydro-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-[(4R,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine is sourced from PubChem (CID 59835151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).