2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole

C22H33N5O — CID 128978251

IUPAC2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCOCc1cc(N2CCCC2c2nc3c(n2C)CCCC3)nc(C(C)(C)C)n1
InChIInChI=1S/C22H33N5O/c1-22(2,3)21-23-15(14-28-5)13-19(25-21)27-12-8-11-18(27)20-24-16-9-6-7-10-17(16)26(20)4/h13,18H,6-12,14H2,1-5H3
InChIKeyVBGJBHRXRWGORU-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.87
Rot. Bonds4

About 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole

2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 128978251) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID128978251
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCOCc1cc(N2CCCC2c2nc3c(n2C)CCCC3)nc(C(C)(C)C)n1
InChIInChI=1S/C22H33N5O/c1-22(2,3)21-23-15(14-28-5)13-19(25-21)27-12-8-11-18(27)20-24-16-9-6-7-10-17(16)26(20)4/h13,18H,6-12,14H2,1-5H3
InChIKeyVBGJBHRXRWGORU-UHFFFAOYSA-N
XLogP3.87
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole (CID 128978251) is 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole is COCc1cc(N2CCCC2c2nc3c(n2C)CCCC3)nc(C(C)(C)C)n1.
What is the InChIKey of 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is VBGJBHRXRWGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-22(2,3)21-23-15(14-28-5)13-19(25-21)27-12-8-11-18(27)20-24-16-9-6-7-10-17(16)26(20)4/h13,18H,6-12,14H2,1-5H3.
What are the key properties of 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 383.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 128978251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).