9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione

C14H20N5O2+ — CID 167999609

IUPAC9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
SMILESC/C=C/C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCC1
InChIInChI=1S/C14H20N5O2/c1-4-5-7-18-8-6-9-19-10-11(15-13(18)19)16(2)14(21)17(3)12(10)20/h4-5,10H,6-9H2,1-3H3/q+1/b5-4+
InChIKeyFPJWHXCNNHUOSR-SNAWJCMRSA-N
MW290.35 g/mol
LogP-0.06
Rot. Bonds2

About 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione

9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione (PubChem CID 167999609) has the molecular formula C14H20N5O2+ and a molecular weight of 290.35 g/mol. Its IUPAC name is 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione.

Molecular Properties

Compound Name9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
PubChem CID167999609
Molecular FormulaC14H20N5O2+
Molecular Weight290.35 g/mol
Exact Mass290.16
IUPAC Name9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
SMILESC/C=C/C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCC1
InChIInChI=1S/C14H20N5O2/c1-4-5-7-18-8-6-9-19-10-11(15-13(18)19)16(2)14(21)17(3)12(10)20/h4-5,10H,6-9H2,1-3H3/q+1/b5-4+
InChIKeyFPJWHXCNNHUOSR-SNAWJCMRSA-N
XLogP-0.06
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione?
The IUPAC name of 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione (CID 167999609) is 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione.
What is the SMILES notation for 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione?
The canonical SMILES for 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione is C/C=C/C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCC1.
What is the InChIKey of 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione?
The InChIKey is FPJWHXCNNHUOSR-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20N5O2/c1-4-5-7-18-8-6-9-19-10-11(15-13(18)19)16(2)14(21)17(3)12(10)20/h4-5,10H,6-9H2,1-3H3/q+1/b5-4+.
What are the key properties of 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione?
9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione has a molecular weight of 290.35 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-but-2-enyl]-1,3-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione is sourced from PubChem (CID 167999609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).