6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine

C21H29FN2S — CID 155379627

IUPAC6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC)=C/C)=C2CC(F)(CC)CN12
InChIInChI=1S/C21H29FN2S/c1-6-10-11-17(8-3)18-14-23-20(16(5)25-12-7-2)24-15-21(22,9-4)13-19(18)24/h7-8,10-12H,5-6,9,13-15H2,1-4H3/b11-10-,12-7-,17-8+
InChIKeyCDPJIRCQDTUAEH-VACGARRMSA-N
MW360.54 g/mol
LogP6.17
Rot. Bonds7

About 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine

6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine (PubChem CID 155379627) has the molecular formula C21H29FN2S and a molecular weight of 360.54 g/mol. Its IUPAC name is 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine
PubChem CID155379627
Molecular FormulaC21H29FN2S
Molecular Weight360.54 g/mol
Exact Mass360.20
IUPAC Name6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC)=C/C)=C2CC(F)(CC)CN12
InChIInChI=1S/C21H29FN2S/c1-6-10-11-17(8-3)18-14-23-20(16(5)25-12-7-2)24-15-21(22,9-4)13-19(18)24/h7-8,10-12H,5-6,9,13-15H2,1-4H3/b11-10-,12-7-,17-8+
InChIKeyCDPJIRCQDTUAEH-VACGARRMSA-N
XLogP6.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine?
The IUPAC name of 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine (CID 155379627) is 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine is C=C(S/C=C\C)C1=NCC(C(/C=C\CC)=C/C)=C2CC(F)(CC)CN12.
What is the InChIKey of 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine?
The InChIKey is CDPJIRCQDTUAEH-VACGARRMSA-N. The full InChI is InChI=1S/C21H29FN2S/c1-6-10-11-17(8-3)18-14-23-20(16(5)25-12-7-2)24-15-21(22,9-4)13-19(18)24/h7-8,10-12H,5-6,9,13-15H2,1-4H3/b11-10-,12-7-,17-8+.
What are the key properties of 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine?
6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine has a molecular weight of 360.54 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155379627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).