4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal

C10H13N3O — CID 170481971

IUPAC4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal
SMILESCc1nc(N)c(N)cc1C=CCC=O
InChIInChI=1S/C10H13N3O/c1-7-8(4-2-3-5-14)6-9(11)10(12)13-7/h2,4-6H,3,11H2,1H3,(H2,12,13)
InChIKeyDYAODQPTZWGXLB-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.16
Rot. Bonds3

About 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal

4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal (PubChem CID 170481971) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal
PubChem CID170481971
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal
SMILESCc1nc(N)c(N)cc1C=CCC=O
InChIInChI=1S/C10H13N3O/c1-7-8(4-2-3-5-14)6-9(11)10(12)13-7/h2,4-6H,3,11H2,1H3,(H2,12,13)
InChIKeyDYAODQPTZWGXLB-UHFFFAOYSA-N
XLogP1.16
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal?
The IUPAC name of 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal (CID 170481971) is 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal?
The canonical SMILES for 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal is Cc1nc(N)c(N)cc1C=CCC=O.
What is the InChIKey of 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal?
The InChIKey is DYAODQPTZWGXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-7-8(4-2-3-5-14)6-9(11)10(12)13-7/h2,4-6H,3,11H2,1H3,(H2,12,13).
What are the key properties of 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal?
4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal has a molecular weight of 191.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal is sourced from PubChem (CID 170481971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).