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

C46H40Cl2N12O4S — CID 87394560

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

4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine (PubChem CID 87394560) has the molecular formula C46H40Cl2N12O4S and a molecular weight of 927.88 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
• PubChem CID: 87394560
• Molecular Formula: C46H40Cl2N12O4S
• Molecular Weight: 927.88 g/mol
• Exact Mass: 926.24
• IUPAC Name: 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
• SMILES: C[C@H]1CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)O1.C[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
• InChI: InChI=1S/C24H21ClN6O2.C22H19ClN6O2S/c1-15-12-27-24(33-15)31-16-5-7-21-19(10-16)23(29-14-28-21)30-17-6-8-22(20(25)11-17)32-13-18-4-2-3-9-26-18;1-13-10-31-22(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/h2-11,14-15H,12-13H2,1H3,(H,27,31)(H,28,29,30);2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t15-;13-/m00/s1
• InChIKey: DRFOIHLOUOEQMN-APOBRLNMSA-N
• XLogP: 10.44
• TPSA: 187.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.88
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine?

The IUPAC name of 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine (CID 87394560) is 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-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-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine?

The canonical SMILES for 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine is C[C@H]1CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)O1.C[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1.

What is the InChIKey of 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine?

The InChIKey is DRFOIHLOUOEQMN-APOBRLNMSA-N. The full InChI is InChI=1S/C24H21ClN6O2.C22H19ClN6O2S/c1-15-12-27-24(33-15)31-16-5-7-21-19(10-16)23(29-14-28-21)30-17-6-8-22(20(25)11-17)32-13-18-4-2-3-9-26-18;1-13-10-31-22(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/h2-11,14-15H,12-13H2,1H3,(H,27,31)(H,28,29,30);2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t15-;13-/m00/s1.

What are the key properties of 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine?

4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine has a molecular weight of 927.88 g/mol, XLogP of 10.44, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-N-[(5S)-5-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-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine is sourced from PubChem (CID 87394560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).