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

C18H24N2S — CID 155379808

IUPAC4-[(3Z)-hexa-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\CC)C1=C2CCCN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C18H24N2S/c1-5-7-9-14(3)16-13-19-18(15(4)21-12-6-2)20-11-8-10-17(16)20/h6-7,9,12H,3-5,8,10-11,13H2,1-2H3/b9-7-,12-6-
InChIKeyRXYQAIBKWDRWDT-IXUQWGLGSA-N
MW300.47 g/mol
LogP5.05
Rot. Bonds6

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

4-[(3Z)-hexa-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155379808) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 4-[(3Z)-hexa-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)-hexa-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155379808
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name4-[(3Z)-hexa-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\CC)C1=C2CCCN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C18H24N2S/c1-5-7-9-14(3)16-13-19-18(15(4)21-12-6-2)20-11-8-10-17(16)20/h6-7,9,12H,3-5,8,10-11,13H2,1-2H3/b9-7-,12-6-
InChIKeyRXYQAIBKWDRWDT-IXUQWGLGSA-N
XLogP5.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.05
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)-hexa-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)-hexa-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155379808) is 4-[(3Z)-hexa-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)-hexa-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)-hexa-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\CC)C1=C2CCCN2C(C(=C)S/C=C\C)=NC1.
What is the InChIKey of 4-[(3Z)-hexa-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is RXYQAIBKWDRWDT-IXUQWGLGSA-N. The full InChI is InChI=1S/C18H24N2S/c1-5-7-9-14(3)16-13-19-18(15(4)21-12-6-2)20-11-8-10-17(16)20/h6-7,9,12H,3-5,8,10-11,13H2,1-2H3/b9-7-,12-6-.
What are the key properties of 4-[(3Z)-hexa-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
4-[(3Z)-hexa-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 300.47 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-hexa-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 155379808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).