tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate

C21H24N6O4 — CID 165148112

IUPACtert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate
SMILESCOc1cc2ncn(C(=O)OC(C)(C)C)c2cc1Nc1cc(NC(=O)C2CC2)ncn1
InChIInChI=1S/C21H24N6O4/c1-21(2,3)31-20(29)27-11-24-13-8-16(30-4)14(7-15(13)27)25-17-9-18(23-10-22-17)26-19(28)12-5-6-12/h7-12H,5-6H2,1-4H3,(H2,22,23,25,26,28)
InChIKeyBXHJZSLQIPGRAT-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate

tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate (PubChem CID 165148112) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate
PubChem CID165148112
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Nametert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate
SMILESCOc1cc2ncn(C(=O)OC(C)(C)C)c2cc1Nc1cc(NC(=O)C2CC2)ncn1
InChIInChI=1S/C21H24N6O4/c1-21(2,3)31-20(29)27-11-24-13-8-16(30-4)14(7-15(13)27)25-17-9-18(23-10-22-17)26-19(28)12-5-6-12/h7-12H,5-6H2,1-4H3,(H2,22,23,25,26,28)
InChIKeyBXHJZSLQIPGRAT-UHFFFAOYSA-N
XLogP3.71
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate
CID 175369381
tert-butyl 4-[6-(cyclopropanecarbonylamino)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141439889
N-[6-[(1,6-dimethylindazol-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 167686376
N-(4-chloro-7-methoxyquinazolin-6-yl)cyclopropanecarboxamide
CID 169231782
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
CID 142780578
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane
CID 172572697
tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 121408953
tert-butyl 2-[6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-3-pyridinyl]acetate
CID 152794499
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate (CID 165148112) is tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate is COc1cc2ncn(C(=O)OC(C)(C)C)c2cc1Nc1cc(NC(=O)C2CC2)ncn1.
What is the InChIKey of tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate?
The InChIKey is BXHJZSLQIPGRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-21(2,3)31-20(29)27-11-24-13-8-16(30-4)14(7-15(13)27)25-17-9-18(23-10-22-17)26-19(28)12-5-6-12/h7-12H,5-6H2,1-4H3,(H2,22,23,25,26,28).
What are the key properties of tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate?
tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate is sourced from PubChem (CID 165148112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).