6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one

C12H17N5O3 — CID 171384007

IUPAC6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one
SMILESCCNc1nc(C)c2c(n1)N(CC)C(=O)C(=C(O)O)N2
InChIInChI=1S/C12H17N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h15,19-20H,4-5H2,1-3H3,(H,13,14,16)
InChIKeyHGVCWENGNRLBPL-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.28
Rot. Bonds3

About 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one

6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one (PubChem CID 171384007) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one.

Molecular Properties

Compound Name6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one
PubChem CID171384007
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one
SMILESCCNc1nc(C)c2c(n1)N(CC)C(=O)C(=C(O)O)N2
InChIInChI=1S/C12H17N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h15,19-20H,4-5H2,1-3H3,(H,13,14,16)
InChIKeyHGVCWENGNRLBPL-UHFFFAOYSA-N
XLogP1.28
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one?
The IUPAC name of 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one (CID 171384007) is 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one.
What is the SMILES notation for 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one?
The canonical SMILES for 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one is CCNc1nc(C)c2c(n1)N(CC)C(=O)C(=C(O)O)N2.
What is the InChIKey of 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one?
The InChIKey is HGVCWENGNRLBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h15,19-20H,4-5H2,1-3H3,(H,13,14,16).
What are the key properties of 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one?
6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one has a molecular weight of 279.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dihydroxymethylidene)-8-ethyl-2-(ethylamino)-4-methyl-5H-pteridin-7-one is sourced from PubChem (CID 171384007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).