4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C26H30F2N4S — CID 155379799

IUPAC4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=C)c3ccccc3)CN12
InChIInChI=1S/C26H30F2N4S/c1-5-14-33-19(3)26-30-16-22(23(29-4)12-9-13-25(27)28)24-15-21(17-32(24)26)31-18(2)20-10-7-6-8-11-20/h5-12,14,21,25,31H,2-3,13,15-17H2,1,4H3/b12-9-,14-5-,29-23+
InChIKeyWBCFOVVAPWYOHU-DWYQZFMCSA-N
MW468.62 g/mol
LogP6.05
Rot. Bonds10

About 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 155379799) has the molecular formula C26H30F2N4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

Compound Name4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
PubChem CID155379799
Molecular FormulaC26H30F2N4S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=C)c3ccccc3)CN12
InChIInChI=1S/C26H30F2N4S/c1-5-14-33-19(3)26-30-16-22(23(29-4)12-9-13-25(27)28)24-15-21(17-32(24)26)31-18(2)20-10-7-6-8-11-20/h5-12,14,21,25,31H,2-3,13,15-17H2,1,4H3/b12-9-,14-5-,29-23+
InChIKeyWBCFOVVAPWYOHU-DWYQZFMCSA-N
XLogP6.05
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The IUPAC name of 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 155379799) is 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.
What is the SMILES notation for 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The canonical SMILES for 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is C=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=C)c3ccccc3)CN12.
What is the InChIKey of 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The InChIKey is WBCFOVVAPWYOHU-DWYQZFMCSA-N. The full InChI is InChI=1S/C26H30F2N4S/c1-5-14-33-19(3)26-30-16-22(23(29-4)12-9-13-25(27)28)24-15-21(17-32(24)26)31-18(2)20-10-7-6-8-11-20/h5-12,14,21,25,31H,2-3,13,15-17H2,1,4H3/b12-9-,14-5-,29-23+.
What are the key properties of 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 468.62 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-N-(1-phenylethenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 155379799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).