2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine

C23H33FN4O2S — CID 143791836

IUPAC2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESC/C=C\C(F)=C/C=C/CCCN(CC)c1nc2c(c(NC3CCOCC3)n1)S(=O)CC2
InChIInChI=1S/C23H33FN4O2S/c1-3-9-18(24)10-7-5-6-8-14-28(4-2)23-26-20-13-17-31(29)21(20)22(27-23)25-19-11-15-30-16-12-19/h3,5,7,9-10,19H,4,6,8,11-17H2,1-2H3,(H,25,26,27)/b7-5+,9-3-,18-10+
InChIKeyQCCRXGDSDFMOOR-KNHDFRDVSA-N
MW448.61 g/mol
LogP4.32
Rot. Bonds10

About 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine

2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 143791836) has the molecular formula C23H33FN4O2S and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID143791836
Molecular FormulaC23H33FN4O2S
Molecular Weight448.61 g/mol
Exact Mass448.23
IUPAC Name2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESC/C=C\C(F)=C/C=C/CCCN(CC)c1nc2c(c(NC3CCOCC3)n1)S(=O)CC2
InChIInChI=1S/C23H33FN4O2S/c1-3-9-18(24)10-7-5-6-8-14-28(4-2)23-26-20-13-17-31(29)21(20)22(27-23)25-19-11-15-30-16-12-19/h3,5,7,9-10,19H,4,6,8,11-17H2,1-2H3,(H,25,26,27)/b7-5+,9-3-,18-10+
InChIKeyQCCRXGDSDFMOOR-KNHDFRDVSA-N
XLogP4.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (CID 143791836) is 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is C/C=C\C(F)=C/C=C/CCCN(CC)c1nc2c(c(NC3CCOCC3)n1)S(=O)CC2.
What is the InChIKey of 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is QCCRXGDSDFMOOR-KNHDFRDVSA-N. The full InChI is InChI=1S/C23H33FN4O2S/c1-3-9-18(24)10-7-5-6-8-14-28(4-2)23-26-20-13-17-31(29)21(20)22(27-23)25-19-11-15-30-16-12-19/h3,5,7,9-10,19H,4,6,8,11-17H2,1-2H3,(H,25,26,27)/b7-5+,9-3-,18-10+.
What are the key properties of 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 448.61 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 143791836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).