7-ethyl-2-imino-4aH-pteridin-4-one

C8H9N5O — CID 156595026

IUPAC7-ethyl-2-imino-4aH-pteridin-4-one
SMILES[H]/N=C1\N=C2N=C(CC)C=NC2C(=O)N1
InChIInChI=1S/C8H9N5O/c1-2-4-3-10-5-6(11-4)12-8(9)13-7(5)14/h3,5H,2H2,1H3,(H2,9,13,14)
InChIKeyWKTQHYURXZUWEF-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.25
Rot. Bonds1

About 7-ethyl-2-imino-4aH-pteridin-4-one

7-ethyl-2-imino-4aH-pteridin-4-one (PubChem CID 156595026) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 7-ethyl-2-imino-4aH-pteridin-4-one.

Molecular Properties

Compound Name7-ethyl-2-imino-4aH-pteridin-4-one
PubChem CID156595026
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name7-ethyl-2-imino-4aH-pteridin-4-one
SMILES[H]/N=C1\N=C2N=C(CC)C=NC2C(=O)N1
InChIInChI=1S/C8H9N5O/c1-2-4-3-10-5-6(11-4)12-8(9)13-7(5)14/h3,5H,2H2,1H3,(H2,9,13,14)
InChIKeyWKTQHYURXZUWEF-UHFFFAOYSA-N
XLogP-0.25
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-amino-6-methyl-6,7-dihydro-3H-pteridin-4-one
CID 135566472
2-amino-6,7-dimethyl-3,6,7,8-tetrahydro-2H-pteridin-4-one
CID 73164738
(6S)-2-amino-6-methyl-6,7-dihydro-3H-pteridin-4-one
CID 135566579
6-Methyl-2-methylimino-4a,8-dihydropteridine-4,7-dione
CID 145918485
2-methyl-4a,8a-dihydro-3H-pteridin-4-one
CID 20720864
2-amino-6,7-dimethyl-3,4a,7,8-tetrahydro-2H-pteridin-4-one
CID 53836789
3,4a,7,8-tetrahydro-2H-pteridin-4-one
CID 57074695
2-amino-1,2-dimethyl-4a,7-dihydro-3H-pteridin-4-one
CID 57262440
2-methyl-8-propan-2-yl-4a,8a-dihydro-3H-pteridine-4,7-dione
CID 129133631
2-imino-9-propan-2-yl-5H-purin-6-one
CID 158192777
2-amino-6-propan-2-yl-4a,8a-dihydro-3H-pteridin-4-one
CID 168850093
2-imino-6,7-dimethyl-4a,8a-dihydro-1H-pteridin-4-one
CID 176540906

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-imino-4aH-pteridin-4-one?
The IUPAC name of 7-ethyl-2-imino-4aH-pteridin-4-one (CID 156595026) is 7-ethyl-2-imino-4aH-pteridin-4-one.
What is the SMILES notation for 7-ethyl-2-imino-4aH-pteridin-4-one?
The canonical SMILES for 7-ethyl-2-imino-4aH-pteridin-4-one is [H]/N=C1\N=C2N=C(CC)C=NC2C(=O)N1.
What is the InChIKey of 7-ethyl-2-imino-4aH-pteridin-4-one?
The InChIKey is WKTQHYURXZUWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c1-2-4-3-10-5-6(11-4)12-8(9)13-7(5)14/h3,5H,2H2,1H3,(H2,9,13,14).
What are the key properties of 7-ethyl-2-imino-4aH-pteridin-4-one?
7-ethyl-2-imino-4aH-pteridin-4-one has a molecular weight of 191.19 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-imino-4aH-pteridin-4-one is sourced from PubChem (CID 156595026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).