tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine

C67H78Cl2N10O11 — CID 160771071

About tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine

tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine (PubChem CID 160771071) has the molecular formula C67H78Cl2N10O11 and a molecular weight of 1270.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine
• PubChem CID: 160771071
• Molecular Formula: C67H78Cl2N10O11
• Molecular Weight: 1270.33 g/mol
• Exact Mass: 1268.52
• IUPAC Name: tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1
• InChI: InChI=1S/C31H34ClN5O4.C26H26ClN5O2.C10H18O5/c1-31(2,3)41-30(38)36(19-20-11-14-23(15-12-20)37(39)40)24-9-6-8-22(17-24)34-29-33-18-27(32)28(35-29)26-16-13-21-7-4-5-10-25(21)26;27-24-16-29-26(31-25(24)23-13-10-18-4-1-2-7-22(18)23)30-20-6-3-5-19(14-20)28-15-17-8-11-21(12-9-17)32(33)34;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h4-5,7,10-12,14-16,18,22,24H,6,8-9,13,17,19H2,1-3H3,(H,33,34,35);1-2,4,7-9,11-13,16,19-20,28H,3,5-6,10,14-15H2,(H,29,30,31);1-6H3/t22-,24+;19-,20+;/m10./s1
• InChIKey: RZIARSMCHZIPKS-QMBGXLKFSA-N
• XLogP: 15.60
• TPSA: 265.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.33
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine?

The IUPAC name of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine (CID 160771071) is tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine.

What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine?

The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine is CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.

What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine?

The InChIKey is RZIARSMCHZIPKS-QMBGXLKFSA-N. The full InChI is InChI=1S/C31H34ClN5O4.C26H26ClN5O2.C10H18O5/c1-31(2,3)41-30(38)36(19-20-11-14-23(15-12-20)37(39)40)24-9-6-8-22(17-24)34-29-33-18-27(32)28(35-29)26-16-13-21-7-4-5-10-25(21)26;27-24-16-29-26(31-25(24)23-13-10-18-4-1-2-7-22(18)23)30-20-6-3-5-19(14-20)28-15-17-8-11-21(12-9-17)32(33)34;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h4-5,7,10-12,14-16,18,22,24H,6,8-9,13,17,19H2,1-3H3,(H,33,34,35);1-2,4,7-9,11-13,16,19-20,28H,3,5-6,10,14-15H2,(H,29,30,31);1-6H3/t22-,24+;19-,20+;/m10./s1.

What are the key properties of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine?

tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine has a molecular weight of 1270.33 g/mol, XLogP of 15.60, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 160771071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).