N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide

C23H32F2N4OS — CID 155379624

IUPACN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CCCCC)CN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C23H32F2N4OS/c1-4-6-7-11-22(30)28-17-13-20-18(19(26)9-8-10-21(24)25)14-27-23(29(20)15-17)16(3)31-12-5-2/h5,8-9,12,17,21,26H,3-4,6-7,10-11,13-15H2,1-2H3,(H,28,30)/b9-8-,12-5-,26-19+
InChIKeyYKGUSMYYABWAST-TXRGWLPLSA-N
MW450.60 g/mol
LogP5.44
Rot. Bonds12

About N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide

N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide (PubChem CID 155379624) has the molecular formula C23H32F2N4OS and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide.

Molecular Properties

Compound NameN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide
PubChem CID155379624
Molecular FormulaC23H32F2N4OS
Molecular Weight450.60 g/mol
Exact Mass450.23
IUPAC NameN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CCCCC)CN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C23H32F2N4OS/c1-4-6-7-11-22(30)28-17-13-20-18(19(26)9-8-10-21(24)25)14-27-23(29(20)15-17)16(3)31-12-5-2/h5,8-9,12,17,21,26H,3-4,6-7,10-11,13-15H2,1-2H3,(H,28,30)/b9-8-,12-5-,26-19+
InChIKeyYKGUSMYYABWAST-TXRGWLPLSA-N
XLogP5.44
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide?
The IUPAC name of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide (CID 155379624) is N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide.
What is the SMILES notation for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide?
The canonical SMILES for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide is [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CCCCC)CN2C(C(=C)S/C=C\C)=NC1.
What is the InChIKey of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide?
The InChIKey is YKGUSMYYABWAST-TXRGWLPLSA-N. The full InChI is InChI=1S/C23H32F2N4OS/c1-4-6-7-11-22(30)28-17-13-20-18(19(26)9-8-10-21(24)25)14-27-23(29(20)15-17)16(3)31-12-5-2/h5,8-9,12,17,21,26H,3-4,6-7,10-11,13-15H2,1-2H3,(H,28,30)/b9-8-,12-5-,26-19+.
What are the key properties of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide?
N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide has a molecular weight of 450.60 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]hexanamide is sourced from PubChem (CID 155379624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).