4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C21H29FN2S — CID 155379623

IUPAC4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(C)F)=C/CC)=C2CCCN12
InChIInChI=1S/C21H29FN2S/c1-5-9-18(11-7-10-16(3)22)19-15-23-21(17(4)25-14-6-2)24-13-8-12-20(19)24/h6-7,9,11,14,16H,4-5,8,10,12-13,15H2,1-3H3/b11-7-,14-6-,18-9+
InChIKeyVREFOVVODDVJKI-LYQSVKISSA-N
MW360.54 g/mol
LogP6.17
Rot. Bonds8

About 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155379623) has the molecular formula C21H29FN2S and a molecular weight of 360.54 g/mol. Its IUPAC name is 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155379623
Molecular FormulaC21H29FN2S
Molecular Weight360.54 g/mol
Exact Mass360.20
IUPAC Name4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(C)F)=C/CC)=C2CCCN12
InChIInChI=1S/C21H29FN2S/c1-5-9-18(11-7-10-16(3)22)19-15-23-21(17(4)25-14-6-2)24-13-8-12-20(19)24/h6-7,9,11,14,16H,4-5,8,10,12-13,15H2,1-3H3/b11-7-,14-6-,18-9+
InChIKeyVREFOVVODDVJKI-LYQSVKISSA-N
XLogP6.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155379623) is 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C=C(S/C=C\C)C1=NCC(C(/C=C\CC(C)F)=C/CC)=C2CCCN12.
What is the InChIKey of 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is VREFOVVODDVJKI-LYQSVKISSA-N. The full InChI is InChI=1S/C21H29FN2S/c1-5-9-18(11-7-10-16(3)22)19-15-23-21(17(4)25-14-6-2)24-13-8-12-20(19)24/h6-7,9,11,14,16H,4-5,8,10,12-13,15H2,1-3H3/b11-7-,14-6-,18-9+.
What are the key properties of 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 360.54 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155379623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).