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

C28H23ClN6O3S — CID 118726555

IUPAC4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC[C@@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C28H23ClN6O3S/c29-23-13-19(7-9-25(23)37-16-26-30-10-11-39-26)34-27-22-12-18(6-8-24(22)32-17-33-27)35-28-31-14-21(38-28)15-36-20-4-2-1-3-5-20/h1-13,17,21H,14-16H2,(H,31,35)(H,32,33,34)/t21-/m0/s1
InChIKeyUYLKDXCVDGAJSB-NRFANRHFSA-N
MW559.05 g/mol
LogP6.31
Rot. Bonds9

About 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-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-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine (PubChem CID 118726555) has the molecular formula C28H23ClN6O3S and a molecular weight of 559.05 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-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-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
PubChem CID118726555
Molecular FormulaC28H23ClN6O3S
Molecular Weight559.05 g/mol
Exact Mass558.12
IUPAC Name4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC[C@@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C28H23ClN6O3S/c29-23-13-19(7-9-25(23)37-16-26-30-10-11-39-26)34-27-22-12-18(6-8-24(22)32-17-33-27)35-28-31-14-21(38-28)15-36-20-4-2-1-3-5-20/h1-13,17,21H,14-16H2,(H,31,35)(H,32,33,34)/t21-/m0/s1
InChIKeyUYLKDXCVDGAJSB-NRFANRHFSA-N
XLogP6.31
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-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-[(5S)-5-(phenoxymethyl)-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-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine (CID 118726555) is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-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-[(5S)-5-(phenoxymethyl)-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-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine is Clc1cc(Nc2ncnc3ccc(NC4=NC[C@@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1.
What is the InChIKey of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine?
The InChIKey is UYLKDXCVDGAJSB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23ClN6O3S/c29-23-13-19(7-9-25(23)37-16-26-30-10-11-39-26)34-27-22-12-18(6-8-24(22)32-17-33-27)35-28-31-14-21(38-28)15-36-20-4-2-1-3-5-20/h1-13,17,21H,14-16H2,(H,31,35)(H,32,33,34)/t21-/m0/s1.
What are the key properties of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-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-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine has a molecular weight of 559.05 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine is sourced from PubChem (CID 118726555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).