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

C20H28N2S — CID 155380031

IUPAC4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-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(C)CN12
InChIInChI=1S/C20H28N2S/c1-6-9-17(10-7-2)18-13-21-20(16(5)23-11-8-3)22-14-15(4)12-19(18)22/h6,8-11,15H,5,7,12-14H2,1-4H3/b9-6-,11-8-,17-10+
InChIKeyGUESCKPUIZQCGM-MJWRZPRQSA-N
MW328.53 g/mol
LogP5.69
Rot. Bonds6

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

4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155380031) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is 4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155380031
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC Name4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-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(C)CN12
InChIInChI=1S/C20H28N2S/c1-6-9-17(10-7-2)18-13-21-20(16(5)23-11-8-3)22-14-15(4)12-19(18)22/h6,8-11,15H,5,7,12-14H2,1-4H3/b9-6-,11-8-,17-10+
InChIKeyGUESCKPUIZQCGM-MJWRZPRQSA-N
XLogP5.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.53
LogP ≤ 55.69
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-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of 4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155380031) is 4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-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(C)CN12.
What is the InChIKey of 4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is GUESCKPUIZQCGM-MJWRZPRQSA-N. The full InChI is InChI=1S/C20H28N2S/c1-6-9-17(10-7-2)18-13-21-20(16(5)23-11-8-3)22-14-15(4)12-19(18)22/h6,8-11,15H,5,7,12-14H2,1-4H3/b9-6-,11-8-,17-10+.
What are the key properties of 4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 328.53 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155380031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).