N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide

C23H34F2N4OS — CID 155379978

IUPACN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
SMILESC/C=C\SC(C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(C)=O)CN12)C(C)CC
InChIInChI=1S/C23H34F2N4OS/c1-6-11-31-22(15(3)7-2)23-27-13-18(19(26-5)9-8-10-21(24)25)20-12-17(14-29(20)23)28-16(4)30/h6,8-9,11,15,17,21-22H,7,10,12-14H2,1-5H3,(H,28,30)/b9-8-,11-6-,26-19+
InChIKeySTEXRINXWPXEEX-UESXTKCBSA-N
MW452.62 g/mol
LogP4.83
Rot. Bonds10

About N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide

N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide (PubChem CID 155379978) has the molecular formula C23H34F2N4OS and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
PubChem CID155379978
Molecular FormulaC23H34F2N4OS
Molecular Weight452.62 g/mol
Exact Mass452.24
IUPAC NameN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
SMILESC/C=C\SC(C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(C)=O)CN12)C(C)CC
InChIInChI=1S/C23H34F2N4OS/c1-6-11-31-22(15(3)7-2)23-27-13-18(19(26-5)9-8-10-21(24)25)20-12-17(14-29(20)23)28-16(4)30/h6,8-9,11,15,17,21-22H,7,10,12-14H2,1-5H3,(H,28,30)/b9-8-,11-6-,26-19+
InChIKeySTEXRINXWPXEEX-UESXTKCBSA-N
XLogP4.83
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.83
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 N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide (CID 155379978) is N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide is C/C=C\SC(C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(C)=O)CN12)C(C)CC.
What is the InChIKey of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide?
The InChIKey is STEXRINXWPXEEX-UESXTKCBSA-N. The full InChI is InChI=1S/C23H34F2N4OS/c1-6-11-31-22(15(3)7-2)23-27-13-18(19(26-5)9-8-10-21(24)25)20-12-17(14-29(20)23)28-16(4)30/h6,8-9,11,15,17,21-22H,7,10,12-14H2,1-5H3,(H,28,30)/b9-8-,11-6-,26-19+.
What are the key properties of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide?
N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide has a molecular weight of 452.62 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 155379978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).