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

C17H22N2S — CID 155379904

IUPAC4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC=C(/C=C\C)C1=C2CCCN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C17H22N2S/c1-5-8-13(3)15-12-18-17(14(4)20-11-6-2)19-10-7-9-16(15)19/h5-6,8,11H,3-4,7,9-10,12H2,1-2H3/b8-5-,11-6-
InChIKeyZCBRERNYSMALEM-IGJCCDITSA-N
MW286.44 g/mol
LogP4.66
Rot. Bonds5

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

4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155379904) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155379904
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC=C(/C=C\C)C1=C2CCCN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C17H22N2S/c1-5-8-13(3)15-12-18-17(14(4)20-11-6-2)19-10-7-9-16(15)19/h5-6,8,11H,3-4,7,9-10,12H2,1-2H3/b8-5-,11-6-
InChIKeyZCBRERNYSMALEM-IGJCCDITSA-N
XLogP4.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.66
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-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of 4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155379904) is 4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C=C(/C=C\C)C1=C2CCCN2C(C(=C)S/C=C\C)=NC1.
What is the InChIKey of 4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is ZCBRERNYSMALEM-IGJCCDITSA-N. The full InChI is InChI=1S/C17H22N2S/c1-5-8-13(3)15-12-18-17(14(4)20-11-6-2)19-10-7-9-16(15)19/h5-6,8,11H,3-4,7,9-10,12H2,1-2H3/b8-5-,11-6-.
What are the key properties of 4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 286.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-penta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155379904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).