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

C21H30N2S — CID 155735776

IUPAC6-ethyl-4-[(2Z,4E)-hepta-2,4-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\C)=C/CC)=C2CC(CC)CN12
InChIInChI=1S/C21H30N2S/c1-6-10-18(11-7-2)19-14-22-21(16(5)24-12-8-3)23-15-17(9-4)13-20(19)23/h6,8,10-12,17H,5,7,9,13-15H2,1-4H3/b10-6-,12-8-,18-11+
InChIKeyMEWQHIPEMYQNTL-AJDRSRKQSA-N
MW342.55 g/mol
LogP6.08
Rot. Bonds7

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

6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155735776) has the molecular formula C21H30N2S and a molecular weight of 342.55 g/mol. Its IUPAC name is 6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155735776
Molecular FormulaC21H30N2S
Molecular Weight342.55 g/mol
Exact Mass342.21
IUPAC Name6-ethyl-4-[(2Z,4E)-hepta-2,4-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\C)=C/CC)=C2CC(CC)CN12
InChIInChI=1S/C21H30N2S/c1-6-10-18(11-7-2)19-14-22-21(16(5)24-12-8-3)23-15-17(9-4)13-20(19)23/h6,8,10-12,17H,5,7,9,13-15H2,1-4H3/b10-6-,12-8-,18-11+
InChIKeyMEWQHIPEMYQNTL-AJDRSRKQSA-N
XLogP6.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-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)-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)-5-fluoro-N-methyl-1-[1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-6-propyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
CID 155380068
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-[(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
1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine
CID 155735859
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
4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 155735985
(Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine
CID 155735987
4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 155379602

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of 6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155735776) is 6-ethyl-4-[(2Z,4E)-hepta-2,4-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 6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 6-ethyl-4-[(2Z,4E)-hepta-2,4-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\C)=C/CC)=C2CC(CC)CN12.
What is the InChIKey of 6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is MEWQHIPEMYQNTL-AJDRSRKQSA-N. The full InChI is InChI=1S/C21H30N2S/c1-6-10-18(11-7-2)19-14-22-21(16(5)24-12-8-3)23-15-17(9-4)13-20(19)23/h6,8,10-12,17H,5,7,9,13-15H2,1-4H3/b10-6-,12-8-,18-11+.
What are the key properties of 6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 342.55 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155735776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).