6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C19H27FN2S — CID 155735938

IUPAC6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC/C=C\SC(C)C1=NCC(C(/C=C\C)=C/CC)=C2CC(F)CN12
InChIInChI=1S/C19H27FN2S/c1-5-8-15(9-6-2)17-12-21-19(14(4)23-10-7-3)22-13-16(20)11-18(17)22/h5,7-10,14,16H,6,11-13H2,1-4H3/b8-5-,10-7-,15-9+
InChIKeyQQRWRHJJPXOMCN-ZFNWWOKGSA-N
MW334.50 g/mol
LogP5.26
Rot. Bonds6

About 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155735938) has the molecular formula C19H27FN2S and a molecular weight of 334.50 g/mol. Its IUPAC name is 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155735938
Molecular FormulaC19H27FN2S
Molecular Weight334.50 g/mol
Exact Mass334.19
IUPAC Name6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC/C=C\SC(C)C1=NCC(C(/C=C\C)=C/CC)=C2CC(F)CN12
InChIInChI=1S/C19H27FN2S/c1-5-8-15(9-6-2)17-12-21-19(14(4)23-10-7-3)22-13-16(20)11-18(17)22/h5,7-10,14,16H,6,11-13H2,1-4H3/b8-5-,10-7-,15-9+
InChIKeyQQRWRHJJPXOMCN-ZFNWWOKGSA-N
XLogP5.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine with MolForge

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Related Compounds

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
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
(Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
CID 155379843
(Z)-5-fluoro-1-[6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
CID 155379919
(Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
CID 155379945
(Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine
CID 155379946
(Z)-1-[6-[(E)-but-1-enyl]-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
CID 173903494
6-fluoro-4-[(3E,5Z)-8-fluorodeca-3,5-dien-4-yl]-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 173903513
4-[(Z)-5-fluorohex-2-enimidoyl]-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-thiol
CID 173903522
3-(1-fluoroethylimino)-1-[1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]prop-1-en-1-amine
CID 173903535
(Z)-5-fluoro-1-[1-[(E)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
CID 173903565
[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine
CID 155735778

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155735938) is 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C/C=C\SC(C)C1=NCC(C(/C=C\C)=C/CC)=C2CC(F)CN12.
What is the InChIKey of 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is QQRWRHJJPXOMCN-ZFNWWOKGSA-N. The full InChI is InChI=1S/C19H27FN2S/c1-5-8-15(9-6-2)17-12-21-19(14(4)23-10-7-3)22-13-16(20)11-18(17)22/h5,7-10,14,16H,6,11-13H2,1-4H3/b8-5-,10-7-,15-9+.
What are the key properties of 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 334.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155735938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).