(Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine

C23H36FN3S — CID 155379843

IUPAC(Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
SMILESC/C=C\SC(C1=NCC(C(/C=C\CC(C)F)=N/C)=C2CC(C)CN12)C(C)CC
InChIInChI=1S/C23H36FN3S/c1-7-12-28-22(17(4)8-2)23-26-14-19(21-13-16(3)15-27(21)23)20(25-6)11-9-10-18(5)24/h7,9,11-12,16-18,22H,8,10,13-15H2,1-6H3/b11-9-,12-7-,25-20+
InChIKeyLFCJZHJVKYAUNI-AGHJRFKRSA-N
MW405.63 g/mol
LogP6.05
Rot. Bonds9

About (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine

(Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine (PubChem CID 155379843) has the molecular formula C23H36FN3S and a molecular weight of 405.63 g/mol. Its IUPAC name is (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine.

Molecular Properties

Compound Name(Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
PubChem CID155379843
Molecular FormulaC23H36FN3S
Molecular Weight405.63 g/mol
Exact Mass405.26
IUPAC Name(Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine
SMILESC/C=C\SC(C1=NCC(C(/C=C\CC(C)F)=N/C)=C2CC(C)CN12)C(C)CC
InChIInChI=1S/C23H36FN3S/c1-7-12-28-22(17(4)8-2)23-26-14-19(21-13-16(3)15-27(21)23)20(25-6)11-9-10-18(5)24/h7,9,11-12,16-18,22H,8,10,13-15H2,1-6H3/b11-9-,12-7-,25-20+
InChIKeyLFCJZHJVKYAUNI-AGHJRFKRSA-N
XLogP6.05
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine?
The IUPAC name of (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine (CID 155379843) is (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine.
What is the SMILES notation for (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine?
The canonical SMILES for (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine is C/C=C\SC(C1=NCC(C(/C=C\CC(C)F)=N/C)=C2CC(C)CN12)C(C)CC.
What is the InChIKey of (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine?
The InChIKey is LFCJZHJVKYAUNI-AGHJRFKRSA-N. The full InChI is InChI=1S/C23H36FN3S/c1-7-12-28-22(17(4)8-2)23-26-14-19(21-13-16(3)15-27(21)23)20(25-6)11-9-10-18(5)24/h7,9,11-12,16-18,22H,8,10,13-15H2,1-6H3/b11-9-,12-7-,25-20+.
What are the key properties of (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine?
(Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine has a molecular weight of 405.63 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-fluoro-N-methyl-1-[6-methyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]hex-2-en-1-imine is sourced from PubChem (CID 155379843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).