2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate

C36H29ClF4N8O8 — CID 158253826

IUPAC2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2nc(Cl)ncc2C)c1.COC(=O)c1ccn(-c2nc(Nc3ccc4c(c3)OC(F)(F)O4)ncc2C)c1.Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H14F2N4O4.C11H10ClN3O2.C7H5F2NO2/c1-10-8-21-17(23-15(10)24-6-5-11(9-24)16(25)26-2)22-12-3-4-13-14(7-12)28-18(19,20)27-13;1-7-5-13-11(12)14-9(7)15-4-3-8(6-15)10(16)17-2;8-7(9)11-5-2-1-4(10)3-6(5)12-7/h3-9H,1-2H3,(H,21,22,23);3-6H,1-2H3;1-3H,10H2
InChIKeyGHAOGVNQCQPTLA-UHFFFAOYSA-N
MW813.12 g/mol
LogP7.03
Rot. Bonds6

About 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate

2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate (PubChem CID 158253826) has the molecular formula C36H29ClF4N8O8 and a molecular weight of 813.12 g/mol. Its IUPAC name is 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Name2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate
PubChem CID158253826
Molecular FormulaC36H29ClF4N8O8
Molecular Weight813.12 g/mol
Exact Mass812.17
IUPAC Name2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2nc(Cl)ncc2C)c1.COC(=O)c1ccn(-c2nc(Nc3ccc4c(c3)OC(F)(F)O4)ncc2C)c1.Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H14F2N4O4.C11H10ClN3O2.C7H5F2NO2/c1-10-8-21-17(23-15(10)24-6-5-11(9-24)16(25)26-2)22-12-3-4-13-14(7-12)28-18(19,20)27-13;1-7-5-13-11(12)14-9(7)15-4-3-8(6-15)10(16)17-2;8-7(9)11-5-2-1-4(10)3-6(5)12-7/h3-9H,1-2H3,(H,21,22,23);3-6H,1-2H3;1-3H,10H2
InChIKeyGHAOGVNQCQPTLA-UHFFFAOYSA-N
XLogP7.03
TPSA188.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.12
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate with MolForge

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Related Compounds

4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 80768905
2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine
CID 157468337
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2,5-diamine
CID 62477042
1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide
CID 175501754
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 167326937
2-chloro-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazine;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,7,8-trimethyl-6H-pyrimido[5,4-b][1,4]oxazin-2-amine
CID 158772352
8-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)quinazolin-2-amine
CID 177312618
1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide
CID 145213430
[(7S)-2-chloro-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-7-yl]methanol;3-methoxy-4-(4-methylimidazol-1-yl)aniline;[(7S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-7-yl]methanol
CID 158096542
methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate
CID 177316720
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
CID 170154058
2-chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(4-methylimidazol-1-yl)aniline;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 158741153

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate?
The IUPAC name of 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate (CID 158253826) is 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate.
What is the SMILES notation for 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate?
The canonical SMILES for 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate is COC(=O)c1ccn(-c2nc(Cl)ncc2C)c1.COC(=O)c1ccn(-c2nc(Nc3ccc4c(c3)OC(F)(F)O4)ncc2C)c1.Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate?
The InChIKey is GHAOGVNQCQPTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O4.C11H10ClN3O2.C7H5F2NO2/c1-10-8-21-17(23-15(10)24-6-5-11(9-24)16(25)26-2)22-12-3-4-13-14(7-12)28-18(19,20)27-13;1-7-5-13-11(12)14-9(7)15-4-3-8(6-15)10(16)17-2;8-7(9)11-5-2-1-4(10)3-6(5)12-7/h3-9H,1-2H3,(H,21,22,23);3-6H,1-2H3;1-3H,10H2.
What are the key properties of 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate?
2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate has a molecular weight of 813.12 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 158253826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).