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]cyclopropanecarboxamide

C21H26F2N4OS — CID 155379762

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]cyclopropanecarboxamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C3CC3)CN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C21H26F2N4OS/c1-3-9-29-13(2)20-25-11-16(17(24)5-4-6-19(22)23)18-10-15(12-27(18)20)26-21(28)14-7-8-14/h3-5,9,14-15,19,24H,2,6-8,10-12H2,1H3,(H,26,28)/b5-4-,9-3-,24-17+
InChIKeyKVZRYZJKILFKKQ-HFADKGRNSA-N
MW420.53 g/mol
LogP4.26
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]cyclopropanecarboxamide

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]cyclopropanecarboxamide (PubChem CID 155379762) has the molecular formula C21H26F2N4OS and a molecular weight of 420.53 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide
PubChem CID155379762
Molecular FormulaC21H26F2N4OS
Molecular Weight420.53 g/mol
Exact Mass420.18
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]cyclopropanecarboxamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C3CC3)CN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C21H26F2N4OS/c1-3-9-29-13(2)20-25-11-16(17(24)5-4-6-19(22)23)18-10-15(12-27(18)20)26-21(28)14-7-8-14/h3-5,9,14-15,19,24H,2,6-8,10-12H2,1H3,(H,26,28)/b5-4-,9-3-,24-17+
InChIKeyKVZRYZJKILFKKQ-HFADKGRNSA-N
XLogP4.26
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
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-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 155379762) 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]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C3CC3)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]cyclopropanecarboxamide?
The InChIKey is KVZRYZJKILFKKQ-HFADKGRNSA-N. The full InChI is InChI=1S/C21H26F2N4OS/c1-3-9-29-13(2)20-25-11-16(17(24)5-4-6-19(22)23)18-10-15(12-27(18)20)26-21(28)14-7-8-14/h3-5,9,14-15,19,24H,2,6-8,10-12H2,1H3,(H,26,28)/b5-4-,9-3-,24-17+.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.26, 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]cyclopropanecarboxamide is sourced from PubChem (CID 155379762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).