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

C22H30F2N4OS — CID 155379898

IUPACN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide
SMILESCC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CC)CN12
InChIInChI=1S/C22H30F2N4OS/c1-5-11-30-19(6-2)22-26-13-16(17(25-4)9-8-10-20(23)24)18-12-15(14-28(18)22)27-21(29)7-3/h5-6,8-9,11,15,20H,7,10,12-14H2,1-4H3,(H,27,29)/b9-8-,11-5-,19-6?,25-17+
InChIKeyJIZCVXIWGWUTQX-NCILCLANSA-N
MW436.57 g/mol
LogP4.71
Rot. Bonds9

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

N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide (PubChem CID 155379898) has the molecular formula C22H30F2N4OS and a molecular weight of 436.57 g/mol. Its IUPAC name is N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide
PubChem CID155379898
Molecular FormulaC22H30F2N4OS
Molecular Weight436.57 g/mol
Exact Mass436.21
IUPAC NameN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide
SMILESCC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CC)CN12
InChIInChI=1S/C22H30F2N4OS/c1-5-11-30-19(6-2)22-26-13-16(17(25-4)9-8-10-20(23)24)18-12-15(14-28(18)22)27-21(29)7-3/h5-6,8-9,11,15,20H,7,10,12-14H2,1-4H3,(H,27,29)/b9-8-,11-5-,19-6?,25-17+
InChIKeyJIZCVXIWGWUTQX-NCILCLANSA-N
XLogP4.71
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.71
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-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide (CID 155379898) is N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide is CC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CC)CN12.
What is the InChIKey of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide?
The InChIKey is JIZCVXIWGWUTQX-NCILCLANSA-N. The full InChI is InChI=1S/C22H30F2N4OS/c1-5-11-30-19(6-2)22-26-13-16(17(25-4)9-8-10-20(23)24)18-12-15(14-28(18)22)27-21(29)7-3/h5-6,8-9,11,15,20H,7,10,12-14H2,1-4H3,(H,27,29)/b9-8-,11-5-,19-6?,25-17+.
What are the key properties of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide?
N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide has a molecular weight of 436.57 g/mol, XLogP of 4.71, 9 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-[1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 155379898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).