5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol

C56H63Cl2FN12O8 — CID 159225780

About 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol

5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol (PubChem CID 159225780) has the molecular formula C56H63Cl2FN12O8 and a molecular weight of 1122.10 g/mol. Its IUPAC name is 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol.

Molecular Properties

• Compound Name: 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol
• PubChem CID: 159225780
• Molecular Formula: C56H63Cl2FN12O8
• Molecular Weight: 1122.10 g/mol
• Exact Mass: 1120.43
• IUPAC Name: 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol
• SMILES: C.C.Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn3c4c(cccc24)OCC3)n1.Cc1cc(OCCN2CCCC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn3c4c(cccc24)OCC3)n1.OCCN1CCCC1
• InChI: InChI=1S/C27H27ClN6O4.C21H15ClFN5O3.C6H13NO.2CH4/c1-17-13-24(38-11-9-32-7-2-3-8-32)22(34(35)36)14-21(17)30-27-29-15-20(28)25(31-27)19-16-33-10-12-37-23-6-4-5-18(19)26(23)33;1-11-7-15(23)17(28(29)30)8-16(11)25-21-24-9-14(22)19(26-21)13-10-27-5-6-31-18-4-2-3-12(13)20(18)27;8-6-5-7-3-1-2-4-7;;/h4-6,13-16H,2-3,7-12H2,1H3,(H,29,30,31);2-4,7-10H,5-6H2,1H3,(H,24,25,26);8H,1-6H2;2*1H4
• InChIKey: KSGNSVLCCVTISK-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 226.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.10
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol?

The IUPAC name of 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol (CID 159225780) is 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol.

What is the SMILES notation for 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol?

The canonical SMILES for 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol is C.C.Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn3c4c(cccc24)OCC3)n1.Cc1cc(OCCN2CCCC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn3c4c(cccc24)OCC3)n1.OCCN1CCCC1.

What is the InChIKey of 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol?

The InChIKey is KSGNSVLCCVTISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4.C21H15ClFN5O3.C6H13NO.2CH4/c1-17-13-24(38-11-9-32-7-2-3-8-32)22(34(35)36)14-21(17)30-27-29-15-20(28)25(31-27)19-16-33-10-12-37-23-6-4-5-18(19)26(23)33;1-11-7-15(23)17(28(29)30)8-16(11)25-21-24-9-14(22)19(26-21)13-10-27-5-6-31-18-4-2-3-12(13)20(18)27;8-6-5-7-3-1-2-4-7;;/h4-6,13-16H,2-3,7-12H2,1H3,(H,29,30,31);2-4,7-10H,5-6H2,1H3,(H,24,25,26);8H,1-6H2;2*1H4.

What are the key properties of 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol?

5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol has a molecular weight of 1122.10 g/mol, XLogP of 12.17, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;5-chloro-N-[2-methyl-5-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine;methane;2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 159225780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).