[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine

C18H26FN3S — CID 155735778

IUPAC[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine
SMILESC=C(/C=C\CC(C)F)C1=C2CC(CN)CN2C(C(=C)SC)=NC1
InChIInChI=1S/C18H26FN3S/c1-12(6-5-7-13(2)19)16-10-21-18(14(3)23-4)22-11-15(9-20)8-17(16)22/h5-6,13,15H,1,3,7-11,20H2,2,4H3/b6-5-
InChIKeyWTJQXMPCIUIOAU-WAYWQWQTSA-N
MW335.49 g/mol
LogP3.67
Rot. Bonds7

About [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine

[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine (PubChem CID 155735778) has the molecular formula C18H26FN3S and a molecular weight of 335.49 g/mol. Its IUPAC name is [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine.

Molecular Properties

Compound Name[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine
PubChem CID155735778
Molecular FormulaC18H26FN3S
Molecular Weight335.49 g/mol
Exact Mass335.18
IUPAC Name[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine
SMILESC=C(/C=C\CC(C)F)C1=C2CC(CN)CN2C(C(=C)SC)=NC1
InChIInChI=1S/C18H26FN3S/c1-12(6-5-7-13(2)19)16-10-21-18(14(3)23-4)22-11-15(9-20)8-17(16)22/h5-6,13,15H,1,3,7-11,20H2,2,4H3/b6-5-
InChIKeyWTJQXMPCIUIOAU-WAYWQWQTSA-N
XLogP3.67
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-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-[(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
4-[(3E,5Z)-8-fluoronona-3,5-dien-4-yl]-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 173903509
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
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
N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
CID 173903556
(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
N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
CID 155735770
(Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine
CID 155735830

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine?
The IUPAC name of [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) is [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine.
What is the SMILES notation for [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine?
The canonical SMILES for [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine is C=C(/C=C\CC(C)F)C1=C2CC(CN)CN2C(C(=C)SC)=NC1.
What is the InChIKey of [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine?
The InChIKey is WTJQXMPCIUIOAU-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H26FN3S/c1-12(6-5-7-13(2)19)16-10-21-18(14(3)23-4)22-11-15(9-20)8-17(16)22/h5-6,13,15H,1,3,7-11,20H2,2,4H3/b6-5-.
What are the key properties of [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine?
[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine has a molecular weight of 335.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanamine is sourced from PubChem (CID 155735778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).