2-anilino-3-pent-4-en-2-ylpteridin-4-one

C17H17N5O — CID 10590844

IUPAC2-anilino-3-pent-4-en-2-ylpteridin-4-one
SMILESC=CCC(C)n1c(Nc2ccccc2)nc2nccnc2c1=O
InChIInChI=1S/C17H17N5O/c1-3-7-12(2)22-16(23)14-15(19-11-10-18-14)21-17(22)20-13-8-5-4-6-9-13/h3-6,8-12H,1,7H2,2H3,(H,19,20,21)
InChIKeyYBSCTPPPVOMXJF-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.07
Rot. Bonds5

About 2-anilino-3-pent-4-en-2-ylpteridin-4-one

2-anilino-3-pent-4-en-2-ylpteridin-4-one (PubChem CID 10590844) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-anilino-3-pent-4-en-2-ylpteridin-4-one.

Molecular Properties

Compound Name2-anilino-3-pent-4-en-2-ylpteridin-4-one
PubChem CID10590844
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name2-anilino-3-pent-4-en-2-ylpteridin-4-one
SMILESC=CCC(C)n1c(Nc2ccccc2)nc2nccnc2c1=O
InChIInChI=1S/C17H17N5O/c1-3-7-12(2)22-16(23)14-15(19-11-10-18-14)21-17(22)20-13-8-5-4-6-9-13/h3-6,8-12H,1,7H2,2H3,(H,19,20,21)
InChIKeyYBSCTPPPVOMXJF-UHFFFAOYSA-N
XLogP3.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-pent-4-en-2-ylpteridin-4-one?
The IUPAC name of 2-anilino-3-pent-4-en-2-ylpteridin-4-one (CID 10590844) is 2-anilino-3-pent-4-en-2-ylpteridin-4-one.
What is the SMILES notation for 2-anilino-3-pent-4-en-2-ylpteridin-4-one?
The canonical SMILES for 2-anilino-3-pent-4-en-2-ylpteridin-4-one is C=CCC(C)n1c(Nc2ccccc2)nc2nccnc2c1=O.
What is the InChIKey of 2-anilino-3-pent-4-en-2-ylpteridin-4-one?
The InChIKey is YBSCTPPPVOMXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-3-7-12(2)22-16(23)14-15(19-11-10-18-14)21-17(22)20-13-8-5-4-6-9-13/h3-6,8-12H,1,7H2,2H3,(H,19,20,21).
What are the key properties of 2-anilino-3-pent-4-en-2-ylpteridin-4-one?
2-anilino-3-pent-4-en-2-ylpteridin-4-one has a molecular weight of 307.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-pent-4-en-2-ylpteridin-4-one is sourced from PubChem (CID 10590844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).