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]prop-2-enamide

C20H24F2N4OS — CID 155379902

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]prop-2-enamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C=C)CN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C20H24F2N4OS/c1-4-9-28-13(3)20-24-11-15(16(23)7-6-8-18(21)22)17-10-14(12-26(17)20)25-19(27)5-2/h4-7,9,14,18,23H,2-3,8,10-12H2,1H3,(H,25,27)/b7-6-,9-4-,23-16+
InChIKeyCSDIDKLLISDDNY-RZLXMFSVSA-N
MW406.50 g/mol
LogP4.04
Rot. Bonds9

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]prop-2-enamide

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]prop-2-enamide (PubChem CID 155379902) has the molecular formula C20H24F2N4OS and a molecular weight of 406.50 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]prop-2-enamide.

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]prop-2-enamide
PubChem CID155379902
Molecular FormulaC20H24F2N4OS
Molecular Weight406.50 g/mol
Exact Mass406.16
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]prop-2-enamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C=C)CN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C20H24F2N4OS/c1-4-9-28-13(3)20-24-11-15(16(23)7-6-8-18(21)22)17-10-14(12-26(17)20)25-19(27)5-2/h4-7,9,14,18,23H,2-3,8,10-12H2,1H3,(H,25,27)/b7-6-,9-4-,23-16+
InChIKeyCSDIDKLLISDDNY-RZLXMFSVSA-N
XLogP4.04
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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]prop-2-enamide?
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]prop-2-enamide (CID 155379902) 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]prop-2-enamide.
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]prop-2-enamide?
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]prop-2-enamide is [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C=C)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]prop-2-enamide?
The InChIKey is CSDIDKLLISDDNY-RZLXMFSVSA-N. The full InChI is InChI=1S/C20H24F2N4OS/c1-4-9-28-13(3)20-24-11-15(16(23)7-6-8-18(21)22)17-10-14(12-26(17)20)25-19(27)5-2/h4-7,9,14,18,23H,2-3,8,10-12H2,1H3,(H,25,27)/b7-6-,9-4-,23-16+.
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]prop-2-enamide?
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]prop-2-enamide has a molecular weight of 406.50 g/mol, XLogP of 4.04, 9 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]prop-2-enamide is sourced from PubChem (CID 155379902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).