4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine

C19H20N6O — CID 138031331

IUPAC4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1noc2ncnc(N3CCC(Cc4nc5ccccc5[nH]4)CC3)c12
InChIInChI=1S/C19H20N6O/c1-12-17-18(20-11-21-19(17)26-24-12)25-8-6-13(7-9-25)10-16-22-14-4-2-3-5-15(14)23-16/h2-5,11,13H,6-10H2,1H3,(H,22,23)
InChIKeyUGQASLZYGNVAFW-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.26
Rot. Bonds3

About 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine

4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 138031331) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID138031331
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1noc2ncnc(N3CCC(Cc4nc5ccccc5[nH]4)CC3)c12
InChIInChI=1S/C19H20N6O/c1-12-17-18(20-11-21-19(17)26-24-12)25-8-6-13(7-9-25)10-16-22-14-4-2-3-5-15(14)23-16/h2-5,11,13H,6-10H2,1H3,(H,22,23)
InChIKeyUGQASLZYGNVAFW-UHFFFAOYSA-N
XLogP3.26
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine (CID 138031331) is 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine is Cc1noc2ncnc(N3CCC(Cc4nc5ccccc5[nH]4)CC3)c12.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is UGQASLZYGNVAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-12-17-18(20-11-21-19(17)26-24-12)25-8-6-13(7-9-25)10-16-22-14-4-2-3-5-15(14)23-16/h2-5,11,13H,6-10H2,1H3,(H,22,23).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 348.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 138031331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).