2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one

C18H13N5O2 — CID 167769102

IUPAC2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one
SMILESCc1nc2c(=O)n(CC3=Nc4cccc5cccc(c45)N3)cnc2o1
InChIInChI=1S/C18H13N5O2/c1-10-20-16-17(25-10)19-9-23(18(16)24)8-14-21-12-6-2-4-11-5-3-7-13(22-14)15(11)12/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyLWWRNDQYYBZNPX-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.00
Rot. Bonds2

About 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one

2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one (PubChem CID 167769102) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one
PubChem CID167769102
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one
SMILESCc1nc2c(=O)n(CC3=Nc4cccc5cccc(c45)N3)cnc2o1
InChIInChI=1S/C18H13N5O2/c1-10-20-16-17(25-10)19-9-23(18(16)24)8-14-21-12-6-2-4-11-5-3-7-13(22-14)15(11)12/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyLWWRNDQYYBZNPX-UHFFFAOYSA-N
XLogP3.00
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Related Compounds

6-[(8-hydroxyquinolin-5-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-one
CID 167987804
9-methylphenaleno[2,1-d][1,3]oxazol-7-one
CID 2785446
5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one
CID 134114051
3-methyl-5-[(2-methyl-1,3-oxazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 146109176
2-methyl-[1,3]oxazolo[5,4-c]isoquinoline
CID 11217636
5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39310231
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpyrimidin-4-one
CID 119051691
3-[(2-chlorophenyl)methyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-one
CID 53004401
5-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 22575316
N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7681139
3-methyl-5-[(2-methylphenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 22334920
2-(1H-perimidin-2-yl)phenol
CID 135596650

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one (CID 167769102) is 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one is Cc1nc2c(=O)n(CC3=Nc4cccc5cccc(c45)N3)cnc2o1.
What is the InChIKey of 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one?
The InChIKey is LWWRNDQYYBZNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-10-20-16-17(25-10)19-9-23(18(16)24)8-14-21-12-6-2-4-11-5-3-7-13(22-14)15(11)12/h2-7,9H,8H2,1H3,(H,21,22).
What are the key properties of 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one?
2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one has a molecular weight of 331.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1H-perimidin-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 167769102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).