tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine

C39H44ClN13O10 — CID 161489259

IUPACtert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCC(C)(C)OC(=O)n1cc(N)cn1.COc1ccc(Nc2nc(Cc3cnn(C(=O)OC(C)(C)C)c3)ncc2[N+](=O)[O-])cc1.COc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N6O5.C11H9ClN4O3.C8H13N3O2/c1-20(2,3)31-19(27)25-12-13(10-22-25)9-17-21-11-16(26(28)29)18(24-17)23-14-5-7-15(30-4)8-6-14;1-19-8-4-2-7(3-5-8)14-10-9(16(17)18)6-13-11(12)15-10;1-8(2,3)13-7(12)11-5-6(9)4-10-11/h5-8,10-12H,9H2,1-4H3,(H,21,23,24);2-6H,1H3,(H,13,14,15);4-5H,9H2,1-3H3
InChIKeyWFJSYPNWRCMOEH-UHFFFAOYSA-N
MW890.31 g/mol
LogP7.75
Rot. Bonds10

About tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine

tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 161489259) has the molecular formula C39H44ClN13O10 and a molecular weight of 890.31 g/mol. Its IUPAC name is tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID161489259
Molecular FormulaC39H44ClN13O10
Molecular Weight890.31 g/mol
Exact Mass889.30
IUPAC Nametert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCC(C)(C)OC(=O)n1cc(N)cn1.COc1ccc(Nc2nc(Cc3cnn(C(=O)OC(C)(C)C)c3)ncc2[N+](=O)[O-])cc1.COc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N6O5.C11H9ClN4O3.C8H13N3O2/c1-20(2,3)31-19(27)25-12-13(10-22-25)9-17-21-11-16(26(28)29)18(24-17)23-14-5-7-15(30-4)8-6-14;1-19-8-4-2-7(3-5-8)14-10-9(16(17)18)6-13-11(12)15-10;1-8(2,3)13-7(12)11-5-6(9)4-10-11/h5-8,10-12H,9H2,1-4H3,(H,21,23,24);2-6H,1H3,(H,13,14,15);4-5H,9H2,1-3H3
InChIKeyWFJSYPNWRCMOEH-UHFFFAOYSA-N
XLogP7.75
TPSA294.62 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.31
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 158983650
tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
CID 90389743
sodium;tert-butyl 4-aminopyrazole-1-carboxylate;2-chloro-4-[(4-methoxyphenyl)methyl]-5-nitropyrimidine;2-chloro-4-[(4-methoxyphenyl)methyl]pyrimidin-5-amine;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-5-(1H-pyrazol-4-ylmethyl)triazolo[4,5-d]pyrimidine;oxolane;nitrite;hydrochloride
CID 157276575
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 89428713
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate
CID 158296335
[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
CID 174840132
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
2-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 150868351
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione
CID 121400792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine (CID 161489259) is tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine is CC(C)(C)OC(=O)n1cc(N)cn1.COc1ccc(Nc2nc(Cc3cnn(C(=O)OC(C)(C)C)c3)ncc2[N+](=O)[O-])cc1.COc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is WFJSYPNWRCMOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5.C11H9ClN4O3.C8H13N3O2/c1-20(2,3)31-19(27)25-12-13(10-22-25)9-17-21-11-16(26(28)29)18(24-17)23-14-5-7-15(30-4)8-6-14;1-19-8-4-2-7(3-5-8)14-10-9(16(17)18)6-13-11(12)15-10;1-8(2,3)13-7(12)11-5-6(9)4-10-11/h5-8,10-12H,9H2,1-4H3,(H,21,23,24);2-6H,1H3,(H,13,14,15);4-5H,9H2,1-3H3.
What are the key properties of tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 890.31 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 161489259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).