3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine

C83H95Br2Cl4N19O12 — CID 161391931

About 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine

3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine (PubChem CID 161391931) has the molecular formula C83H95Br2Cl4N19O12 and a molecular weight of 1852.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine
• PubChem CID: 161391931
• Molecular Formula: C83H95Br2Cl4N19O12
• Molecular Weight: 1852.41 g/mol
• Exact Mass: 1847.45
• IUPAC Name: 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine
• SMILES: Clc1nc(Cl)c2onc(-c3ccc(Br)cc3)c2n1.Clc1nc(NCC2CCOCC2)c2onc(-c3ccc(Br)cc3)c2n1.NC1CC1.NC1CCCC1.NCC1CCOCC1.O=C(O)c1ccc(-c2noc3c(NCC4CCOCC4)nc(Cl)nc23)cc1.O=C(O)c1ccc(-c2noc3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1
• InChI: InChI=1S/C23H27N5O4.C18H17ClN4O4.C17H16BrClN4O2.C11H4BrCl2N3O.C6H13NO.C5H11N.C3H7N/c29-22(30)16-7-5-15(6-8-16)18-19-20(32-28-18)21(24-13-14-9-11-31-12-10-14)27-23(26-19)25-17-3-1-2-4-17;19-18-21-14-13(11-1-3-12(4-2-11)17(24)25)23-27-15(14)16(22-18)20-9-10-5-7-26-8-6-10;18-12-3-1-11(2-4-12)13-14-15(25-23-13)16(22-17(19)21-14)20-9-10-5-7-24-8-6-10;12-6-3-1-5(2-4-6)7-8-9(18-17-7)10(13)16-11(14)15-8;7-5-6-1-3-8-4-2-6;6-5-3-1-2-4-5;4-3-1-2-3/h5-8,14,17H,1-4,9-13H2,(H,29,30)(H2,24,25,26,27);1-4,10H,5-9H2,(H,24,25)(H,20,21,22);1-4,10H,5-9H2,(H,20,21,22);1-4H;6H,1-5,7H2;5H,1-4,6H2;3H,1-2,4H2
• InChIKey: VTCCMPNRGUOXRA-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 444.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.41
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine?

The IUPAC name of 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine (CID 161391931) is 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine.

What is the SMILES notation for 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine?

The canonical SMILES for 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine is Clc1nc(Cl)c2onc(-c3ccc(Br)cc3)c2n1.Clc1nc(NCC2CCOCC2)c2onc(-c3ccc(Br)cc3)c2n1.NC1CC1.NC1CCCC1.NCC1CCOCC1.O=C(O)c1ccc(-c2noc3c(NCC4CCOCC4)nc(Cl)nc23)cc1.O=C(O)c1ccc(-c2noc3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1.

What is the InChIKey of 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine?

The InChIKey is VTCCMPNRGUOXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4.C18H17ClN4O4.C17H16BrClN4O2.C11H4BrCl2N3O.C6H13NO.C5H11N.C3H7N/c29-22(30)16-7-5-15(6-8-16)18-19-20(32-28-18)21(24-13-14-9-11-31-12-10-14)27-23(26-19)25-17-3-1-2-4-17;19-18-21-14-13(11-1-3-12(4-2-11)17(24)25)23-27-15(14)16(22-18)20-9-10-5-7-26-8-6-10;18-12-3-1-11(2-4-12)13-14-15(25-23-13)16(22-17(19)21-14)20-9-10-5-7-24-8-6-10;12-6-3-1-5(2-4-6)7-8-9(18-17-7)10(13)16-11(14)15-8;7-5-6-1-3-8-4-2-6;6-5-3-1-2-4-5;4-3-1-2-3/h5-8,14,17H,1-4,9-13H2,(H,29,30)(H2,24,25,26,27);1-4,10H,5-9H2,(H,24,25)(H,20,21,22);1-4,10H,5-9H2,(H,20,21,22);1-4H;6H,1-5,7H2;5H,1-4,6H2;3H,1-2,4H2.

What are the key properties of 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine?

3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine has a molecular weight of 1852.41 g/mol, XLogP of 17.91, 18 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine is sourced from PubChem (CID 161391931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).