tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol

C41H50Cl2N14O7 — CID 161121467

About tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol

tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol (PubChem CID 161121467) has the molecular formula C41H50Cl2N14O7 and a molecular weight of 921.85 g/mol. Its IUPAC name is tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol.

Molecular Properties

• Compound Name: tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol
• PubChem CID: 161121467
• Molecular Formula: C41H50Cl2N14O7
• Molecular Weight: 921.85 g/mol
• Exact Mass: 920.34
• IUPAC Name: tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol
• SMILES: CO.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(N)ccc3C)ncc2Cl)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc([N+](=O)[O-])ccc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C20H22ClN7O4.C20H24ClN7O2.CH4O/c1-11-6-7-13(28(30)31)9-15(11)23-18-22-10-14(21)17(24-18)27(16-8-12(2)25-26-16)19(29)32-20(3,4)5;1-11-6-7-13(22)9-15(11)24-18-23-10-14(21)17(25-18)28(16-8-12(2)26-27-16)19(29)30-20(3,4)5;1-2/h6-10H,1-5H3,(H,25,26)(H,22,23,24);6-10H,22H2,1-5H3,(H,26,27)(H,23,24,25);2H,1H3
• InChIKey: UKZUWIIZIHRBKN-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 281.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.85
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol?

The IUPAC name of tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol (CID 161121467) is tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol.

What is the SMILES notation for tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol?

The canonical SMILES for tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol is CO.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(N)ccc3C)ncc2Cl)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc([N+](=O)[O-])ccc3C)ncc2Cl)n[nH]1.

What is the InChIKey of tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol?

The InChIKey is UKZUWIIZIHRBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O4.C20H24ClN7O2.CH4O/c1-11-6-7-13(28(30)31)9-15(11)23-18-22-10-14(21)17(24-18)27(16-8-12(2)25-26-16)19(29)32-20(3,4)5;1-11-6-7-13(22)9-15(11)24-18-23-10-14(21)17(25-18)28(16-8-12(2)26-27-16)19(29)30-20(3,4)5;1-2/h6-10H,1-5H3,(H,25,26)(H,22,23,24);6-10H,22H2,1-5H3,(H,26,27)(H,23,24,25);2H,1H3.

What are the key properties of tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol?

tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol has a molecular weight of 921.85 g/mol, XLogP of 9.67, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol is sourced from PubChem (CID 161121467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).