5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole — IUPAC name, SMILES, InChIKey & properties

Name: 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole

5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole (PubChem CID 161136489) has the molecular formula C70H74N18O6 and a molecular weight of 1263.48 g/mol. Its IUPAC name is 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name	5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole
PubChem CID	161136489
Molecular Formula	C70H74N18O6
Molecular Weight	1263.48 g/mol
Exact Mass	1262.60
IUPAC Name	5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole
SMILES	CCCCOc1nc(C)nc2ccn(Cc3ccccc3)c12.CCCCOc1nc(C)nc2ccn(Cc3ccccn3)c12.Cc1nc(OCc2cc(C)on2)c2c(ccn2Cc2ccccn2)n1.Cc1nc(OCc2noc(C)n2)c2c(ccn2Cc2ccccn2)n1
InChI	InChI=1S/C18H17N5O2.C18H21N3O.C17H16N6O2.C17H20N4O/c1-12-9-15(22-25-12)11-24-18-17-16(20-13(2)21-18)6-8-23(17)10-14-5-3-4-7-19-14;1-3-4-12-22-18-17-16(19-14(2)20-18)10-11-21(17)13-15-8-6-5-7-9-15;1-11-19-14-6-8-23(9-13-5-3-4-7-18-13)16(14)17(20-11)24-10-15-21-12(2)25-22-15;1-3-4-11-22-17-16-15(19-13(2)20-17)8-10-21(16)12-14-7-5-6-9-18-14/h3-9H,10-11H2,1-2H3;5-11H,3-4,12-13H2,1-2H3;3-8H,9-10H2,1-2H3;5-10H,3-4,11-12H2,1-2H3
InChIKey	UMWGPYMFOXAPLP-UHFFFAOYSA-N
XLogP	12.84
TPSA	263.38 Å²
H-Bond Donors
H-Bond Acceptors	24
Rotatable Bonds	22
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.48
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole?

The IUPAC name of 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole (CID 161136489) is 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole is CCCCOc1nc(C)nc2ccn(Cc3ccccc3)c12.CCCCOc1nc(C)nc2ccn(Cc3ccccn3)c12.Cc1nc(OCc2cc(C)on2)c2c(ccn2Cc2ccccn2)n1.Cc1nc(OCc2noc(C)n2)c2c(ccn2Cc2ccccn2)n1.

What is the InChIKey of 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole?

The InChIKey is UMWGPYMFOXAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.C18H21N3O.C17H16N6O2.C17H20N4O/c1-12-9-15(22-25-12)11-24-18-17-16(20-13(2)21-18)6-8-23(17)10-14-5-3-4-7-19-14;1-3-4-12-22-18-17-16(19-14(2)20-18)10-11-21(17)13-15-8-6-5-7-9-15;1-11-19-14-6-8-23(9-13-5-3-4-7-18-13)16(14)17(20-11)24-10-15-21-12(2)25-22-15;1-3-4-11-22-17-16-15(19-13(2)20-17)8-10-21(16)12-14-7-5-6-9-18-14/h3-9H,10-11H2,1-2H3;5-11H,3-4,12-13H2,1-2H3;3-8H,9-10H2,1-2H3;5-10H,3-4,11-12H2,1-2H3.

What are the key properties of 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole?

Where does this data come from?

All data for 5-benzyl-4-butoxy-2-methylpyrrolo[3,2-d]pyrimidine;4-butoxy-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole;5-methyl-3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 161136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).