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

C22H19ClN6O2S — CID 11655699

IUPAC4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESCC1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyUWXSAYUXVSFDBQ-UHFFFAOYSA-N
MW466.95 g/mol
LogP5.25
Rot. Bonds6

About 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4-methyl-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-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (PubChem CID 11655699) has the molecular formula C22H19ClN6O2S and a molecular weight of 466.95 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4-methyl-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-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
PubChem CID11655699
Molecular FormulaC22H19ClN6O2S
Molecular Weight466.95 g/mol
Exact Mass466.10
IUPAC Name4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESCC1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyUWXSAYUXVSFDBQ-UHFFFAOYSA-N
XLogP5.25
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4-methyl-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-(4-methyl-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-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (CID 11655699) is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4-methyl-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-(4-methyl-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-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is CC1COC(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-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The InChIKey is UWXSAYUXVSFDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4-methyl-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-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine has a molecular weight of 466.95 g/mol, XLogP of 5.25, 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-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 11655699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).