2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine

C16H16N8O — CID 126585796

IUPAC2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1nc(NCc2noc(C)n2)c2c(ccn2Cc2ncccn2)n1
InChIInChI=1S/C16H16N8O/c1-10-20-12-4-7-24(9-14-17-5-3-6-18-14)15(12)16(21-10)19-8-13-22-11(2)25-23-13/h3-7H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyYWCGFAKFHZGOLV-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.88
Rot. Bonds5

About 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine

2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 126585796) has the molecular formula C16H16N8O and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID126585796
Molecular FormulaC16H16N8O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1nc(NCc2noc(C)n2)c2c(ccn2Cc2ncccn2)n1
InChIInChI=1S/C16H16N8O/c1-10-20-12-4-7-24(9-14-17-5-3-6-18-14)15(12)16(21-10)19-8-13-22-11(2)25-23-13/h3-7H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyYWCGFAKFHZGOLV-UHFFFAOYSA-N
XLogP1.88
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 126585796) is 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine is Cc1nc(NCc2noc(C)n2)c2c(ccn2Cc2ncccn2)n1.
What is the InChIKey of 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is YWCGFAKFHZGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O/c1-10-20-12-4-7-24(9-14-17-5-3-6-18-14)15(12)16(21-10)19-8-13-22-11(2)25-23-13/h3-7H,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 336.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126585796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).