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

C41H52N14O7 — CID 161072830

IUPACtert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol
SMILESCO.Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc(N)ccc3C)n2)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc([N+](=O)[O-])ccc3C)n2)n[nH]1
InChIInChI=1S/C20H23N7O4.C20H25N7O2.CH4O/c1-12-6-7-14(27(29)30)11-15(12)22-18-21-9-8-16(23-18)26(17-10-13(2)24-25-17)19(28)31-20(3,4)5;1-12-6-7-14(21)11-15(12)23-18-22-9-8-16(24-18)27(17-10-13(2)25-26-17)19(28)29-20(3,4)5;1-2/h6-11H,1-5H3,(H,24,25)(H,21,22,23);6-11H,21H2,1-5H3,(H,25,26)(H,22,23,24);2H,1H3
InChIKeyUEWOARSJFCWNGV-UHFFFAOYSA-N
MW852.96 g/mol
LogP8.37
Rot. Bonds9

About tert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[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)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol (PubChem CID 161072830) has the molecular formula C41H52N14O7 and a molecular weight of 852.96 g/mol. Its IUPAC name is tert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol.

Molecular Properties

Compound Nametert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol
PubChem CID161072830
Molecular FormulaC41H52N14O7
Molecular Weight852.96 g/mol
Exact Mass852.41
IUPAC Nametert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol
SMILESCO.Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc(N)ccc3C)n2)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc([N+](=O)[O-])ccc3C)n2)n[nH]1
InChIInChI=1S/C20H23N7O4.C20H25N7O2.CH4O/c1-12-6-7-14(27(29)30)11-15(12)22-18-21-9-8-16(23-18)26(17-10-13(2)24-25-17)19(28)31-20(3,4)5;1-12-6-7-14(21)11-15(12)23-18-22-9-8-16(24-18)27(17-10-13(2)25-26-17)19(28)29-20(3,4)5;1-2/h6-11H,1-5H3,(H,24,25)(H,21,22,23);6-11H,21H2,1-5H3,(H,25,26)(H,22,23,24);2H,1H3
InChIKeyUEWOARSJFCWNGV-UHFFFAOYSA-N
XLogP8.37
TPSA281.45 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500852.96
LogP ≤ 58.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

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
tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 123439067
tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71538090
tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline
CID 157219329
tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline
CID 157400609
4-methoxy-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine
CID 57435898
disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide
CID 157340506
tert-butyl N-(4-fluoro-1H-pyrazol-5-yl)-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 89434634
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide
CID 158927664
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
CID 159542032
4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine
CID 82028308
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[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)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol (CID 161072830) is tert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[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)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[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)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[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)c2ccnc(Nc3cc(N)ccc3C)n2)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc([N+](=O)[O-])ccc3C)n2)n[nH]1.
What is the InChIKey of tert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol?
The InChIKey is UEWOARSJFCWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4.C20H25N7O2.CH4O/c1-12-6-7-14(27(29)30)11-15(12)22-18-21-9-8-16(23-18)26(17-10-13(2)24-25-17)19(28)31-20(3,4)5;1-12-6-7-14(21)11-15(12)23-18-22-9-8-16(24-18)27(17-10-13(2)25-26-17)19(28)29-20(3,4)5;1-2/h6-11H,1-5H3,(H,24,25)(H,21,22,23);6-11H,21H2,1-5H3,(H,25,26)(H,22,23,24);2H,1H3.
What are the key properties of tert-butyl N-[2-(5-amino-2-methylanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[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)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol has a molecular weight of 852.96 g/mol, XLogP of 8.37, 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)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;methanol is sourced from PubChem (CID 161072830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).