5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide

C12H17N5O — CID 58354064

IUPAC5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide
SMILES[H]/N=C(\N)CCCCc1cc2cn(C)c(=O)nc2[nH]1
InChIInChI=1S/C12H17N5O/c1-17-7-8-6-9(4-2-3-5-10(13)14)15-11(8)16-12(17)18/h6-7H,2-5H2,1H3,(H3,13,14)(H,15,16,18)
InChIKeyUKLWXPJWRMJHCQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.91
Rot. Bonds5

About 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide

5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide (PubChem CID 58354064) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide.

Molecular Properties

Compound Name5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide
PubChem CID58354064
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide
SMILES[H]/N=C(\N)CCCCc1cc2cn(C)c(=O)nc2[nH]1
InChIInChI=1S/C12H17N5O/c1-17-7-8-6-9(4-2-3-5-10(13)14)15-11(8)16-12(17)18/h6-7H,2-5H2,1H3,(H3,13,14)(H,15,16,18)
InChIKeyUKLWXPJWRMJHCQ-UHFFFAOYSA-N
XLogP0.91
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide?
The IUPAC name of 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide (CID 58354064) is 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide.
What is the SMILES notation for 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide?
The canonical SMILES for 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide is [H]/N=C(\N)CCCCc1cc2cn(C)c(=O)nc2[nH]1.
What is the InChIKey of 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide?
The InChIKey is UKLWXPJWRMJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-17-7-8-6-9(4-2-3-5-10(13)14)15-11(8)16-12(17)18/h6-7H,2-5H2,1H3,(H3,13,14)(H,15,16,18).
What are the key properties of 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide?
5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide has a molecular weight of 247.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pentanimidamide is sourced from PubChem (CID 58354064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).