4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C23H40FN7S — CID 155383337

IUPAC4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC/C=C\SC(C1=NCC(C(/C=C\CC(C)F)=N/C)=C2CC(NNNNC)CN12)C(C)CC
InChIInChI=1S/C23H40FN7S/c1-7-12-32-22(16(3)8-2)23-27-14-19(20(25-5)11-9-10-17(4)24)21-13-18(15-31(21)23)28-30-29-26-6/h7,9,11-12,16-18,22,26,28-30H,8,10,13-15H2,1-6H3/b11-9-,12-7-,25-20+
InChIKeyUDACBTQVHLACTC-AGHJRFKRSA-N
MW465.69 g/mol
LogP3.52
Rot. Bonds13

About 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155383337) has the molecular formula C23H40FN7S and a molecular weight of 465.69 g/mol. Its IUPAC name is 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155383337
Molecular FormulaC23H40FN7S
Molecular Weight465.69 g/mol
Exact Mass465.30
IUPAC Name4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC/C=C\SC(C1=NCC(C(/C=C\CC(C)F)=N/C)=C2CC(NNNNC)CN12)C(C)CC
InChIInChI=1S/C23H40FN7S/c1-7-12-32-22(16(3)8-2)23-27-14-19(20(25-5)11-9-10-17(4)24)21-13-18(15-31(21)23)28-30-29-26-6/h7,9,11-12,16-18,22,26,28-30H,8,10,13-15H2,1-6H3/b11-9-,12-7-,25-20+
InChIKeyUDACBTQVHLACTC-AGHJRFKRSA-N
XLogP3.52
TPSA76.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155383337) is 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C/C=C\SC(C1=NCC(C(/C=C\CC(C)F)=N/C)=C2CC(NNNNC)CN12)C(C)CC.
What is the InChIKey of 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is UDACBTQVHLACTC-AGHJRFKRSA-N. The full InChI is InChI=1S/C23H40FN7S/c1-7-12-32-22(16(3)8-2)23-27-14-19(20(25-5)11-9-10-17(4)24)21-13-18(15-31(21)23)28-30-29-26-6/h7,9,11-12,16-18,22,26,28-30H,8,10,13-15H2,1-6H3/b11-9-,12-7-,25-20+.
What are the key properties of 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 465.69 g/mol, XLogP of 3.52, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-6-[2-(2-methylhydrazinyl)hydrazinyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155383337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).